lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)NC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OUIRYNJKZCTIHG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.56, ALogP 0.88, HBA 7, HBD 3, PSA 145.35, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: IVXFVTBAZBQGPK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 509.54, ALogP 2.41, HBA 7, HBD 2, PSA 129.39, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CCC3CC4)cc2)cc1
InChIKey: WLRPZACUIBZQLB-ICRVGQFUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.64, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC4(CC3)OCCO4)cc2)cc1
InChIKey: FBRWJFIIKLEIOI-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.64, ALogP 5.28, HBA 8, HBD 2, PSA 80.62, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.95, QED 0.34
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: RSMBMIJRBXTECL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.44, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H]4C[C@@H]43)cc2)cc1
InChIKey: ISNMOIVTZCAIGR-PFLPKTOKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 461.58, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
InChIKey: RWHAAMDOMGVFSN-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): OCCC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: UJUYKKWTTSCBQE-URLMMPGGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 507.65, ALogP 5.54, HBA 7, HBD 3, PSA 82.39, QED 0.37
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.19, ALogP 5.23, HBA 3, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
InChIKey: PKBFRDZADXJQRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC3CO4)cc2)cc1
InChIKey: OYAILXOXIFBWFX-ARSTWGPPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 477.58, ALogP 4.92, HBA 7, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)COC)CC2C(=O)NO)cc1
InChIKey: VVCQPDVATXLSSI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 487.53, ALogP 1.15, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.42, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2Cn2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: IGHTWKPRGHQWSS-PAGLGKCASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 590.17, ALogP 3.08, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: UADIYHHRKSUFNM-YPJJGMIRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 590.17, ALogP 3.22, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)(F)CC3)cc2)cc1
InChIKey: CUYHFNHMFKPTRI-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 499.58, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc3ccccc3c1)[C@]2(F)C(=O)O
InChIKey: BBDMJGONEUTSEP-HIGHGGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.35, ALogP 1.95, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: ITIXNUZFXYCYOE-JABKGTPHSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: SUTQJRNQIINAFC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: YGHRPBJBMRFBDH-SSYAZFEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 509.09, ALogP 3.56, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1
InChIKey: ITIXNUZFXYCYOE-UXRIAZJMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: KVMYRTIGLLQRFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.58, ALogP 4.35, HBA 6, HBD 2, PSA 105.59, QED 0.38
Compound (SMILES): CCC1CN=C(N)C1
InChIKey: YDJLYZDTIUKJQI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): CCCC1CN=C(N)C1
InChIKey: WSOMLXPJARKHAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CC(C)C1CN=C(N)C1
InChIKey: PUOKLNVZFQOPOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.63, ALogP 3.53, HBA 7, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: PVWTVPDAGBLFIJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: YSNMVDVQOSTSDX-YCDPIYLCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.55, ALogP 3.96, HBA 6, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QDMJDGKLXWJUSU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCC(C)N1CCCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: YVZMPLJZOFEXTN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 539.7, ALogP 4.81, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIKey: YEXGHTGVNJDCFJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity for human melanocortin 1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.49, ALogP 4.97, HBA 3, HBD 3, PSA 68.76, QED 0.39
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIKey: WDOKPGCUULCOLP-WYULLOFSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: AENHIDVKFOYIJJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 511.64, ALogP 3.89, HBA 7, HBD 2, PSA 108.83, QED 0.33
Compound (SMILES): C=Cc1c(Br)c(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: BNIOVAWOIGCLML-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.04, ALogP 5.21, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: YLCLIYJGONIIST-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.13, ALogP 3.82, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1
InChIKey: WDOKPGCUULCOLP-LIUQAAIZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: NVVDQMVGALBDGE-KSWFMABOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of menthol-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to menthol stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCBSBKZAEBKTSY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: ZOGSKNWLMZTMHU-SSYAZFEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 503.05, ALogP 3.43, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: LZIPRNCBZWUUBX-LIUQAAIZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C)C3)cc2)c2ccccc2n1
InChIKey: NGBXKQSVMZPDNE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CCCCCN1CCC(CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YDTKUAMJIYPIGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): CC1CCN=C1N
InChIKey: IIZNRRGQKIIKRY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)C1
InChIKey: IAGJRVCMUDBZSN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CCC(N)=N1
InChIKey: DDQFWSHGBVMBEM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIKey: BQJVYIFVMRAUDD-YCDPIYLCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): N=C(N)c1ccc(OCc2ccccc2COc2ccc(C(=N)N)cc2)cc1
InChIKey: DBQNFQRZGKINAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: HLDGGCOHIFITNC-SSYAZFEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 519.05, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1
InChIKey: BQJVYIFVMRAUDD-ONFDZLJGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 539.7, ALogP 4.53, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JTEXDSSTTHRJGK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 114.82, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-STXVGSIRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3C)cc2)c2ccccc2n1
InChIKey: OOVNTYFKKPGWIY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.62, ALogP 3.65, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1
InChIKey: HUNBFLZYPNPINY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: YSNMVDVQOSTSDX-ONFDZLJGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: HTTGXWWZNURROV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): C[C@@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-LJQANCHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: LZIPRNCBZWUUBX-WYULLOFSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCNC3)cc2)c2ccccc2n1
InChIKey: ZYBZWGUZKUJPEX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: QNVRWDPZVVAENF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): COc1c(Br)c(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: DPCGKGDOPBWHDL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 433.03, ALogP 4.58, HBA 5, HBD 2, PSA 75.72, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NWEMVUGYMZFTLT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.54, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CC(=O)N1CCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: SGKYEMLYQFTLEW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 511.6, ALogP 3.17, HBA 7, HBD 2, PSA 125.9, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: TWSDSASWLWRVDC-UHHGALCXSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.46, ALogP 3.06, HBA 4, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: QPYCOBUGIVWEDU-QFIPXVFZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 642.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.53, ALogP 3.64, HBA 6, HBD 3, PSA 126.74, QED 0.3
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)[C@]2(F)C(=O)O
InChIKey: JDGNIRIWWBLMNA-NROPHMHMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 385.39, ALogP 2.39, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: TWSDSASWLWRVDC-SLQLHLDPSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.46, ALogP 3.06, HBA 4, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CCC1CC(C)C(N)=N1
InChIKey: WPWKHPKZOKESJR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1CC(N)=NC1C
InChIKey: HLFGYTAETWRDBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1N=C(N)CC1C
InChIKey: APKCAWUHKKJFRX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC1N=C(N)CC1C
InChIKey: TYAICJLSMGBRPT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIKey: HDPYKJMZSJWSDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition Assay: Compounds (10 mM) were also evaluated for inhibition of binding to a7 nAChR using [125I]iodoMLA as previously reported in Carroll et al. The binding assays were conducted and the Ki values calculated as described in Carroll, F. I. et al., "Synthesis, nicotinic acetylcholine receptor binding, and antinociceptive properties of 2-exo-2-(2',3'-disubstituted 5'-pyridinyl)-7- azabicyclo[2.2.1]heptanes: epibatidine analogues." J. Med. Chem. 2002, 45, 4755-4761.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: IGCXXFVEWDCCKV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): N=C1CCC2CCCN12
InChIKey: IGTGCXXJCCYMRS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 124.19, ALogP 1.22, HBA 1, HBD 1, PSA 27.09, QED 0.52
Compound (SMILES): N=C1CCC2CCCCN12
InChIKey: VNJHIPCVZNOPEN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 138.21, ALogP 1.61, HBA 1, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): NC1=NCC2CCCC12
InChIKey: QRVPYEUERURUGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 124.19, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 484.57, ALogP 3.59, HBA 7, HBD 2, PSA 114.82, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VTKKCTKODCNOOX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): NC1=NC(c2ccccc2)CS1
InChIKey: VMXKVUZBDSURAV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.26, ALogP 1.79, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): N=C1SCC2CCCN12
InChIKey: OZJMNUREDLPRDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 142.23, ALogP 1.13, HBA 2, HBD 1, PSA 27.09, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.56, ALogP 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): N=C1SCC2CCCCN12
InChIKey: SNACQVKQOYWYPP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 156.25, ALogP 1.52, HBA 2, HBD 1, PSA 27.09, QED 0.58
Compound (SMILES): C[C@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-IBGZPJMESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFZNBBFLMYGGPO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3CC(C)C)cc2)c2ccccc2n1
InChIKey: JCNKARFKCMFPMK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in T-REx HEK cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to capsaicin stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): NC1=NCC(c2ccccc2)C1
InChIKey: YFYOQDRJFPFZEO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.22, ALogP 1.53, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CC1CN=C(N)C1C
InChIKey: YVPMIGCVKYQACC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 112.18, ALogP 0.63, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1CN=C(N)C1C
InChIKey: BIWSZTWZJHYWGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCC1CC(N)=NC1C
InChIKey: NMCNOZCNKVOIET-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC1CC(N)=NC1C
InChIKey: KBOKLILFNBAIHC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CCCC1CC(N)=NC1CC
InChIKey: ZRHQCTSUMZLGON-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 154.26, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): NC1=NCC2CCCCC12
InChIKey: VVYRMIBCBFMCJN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 138.21, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): NC1=NCCS1
InChIKey: REGFWZVTTFGQOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 102.16, ALogP 0.05, HBA 3, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)S1
InChIKey: IKFLLHVVKJTHAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition Assay: Compounds (10 mM) were also evaluated for inhibition of binding to a7 nAChR using [125I]iodoMLA as previously reported in Carroll et al. The binding assays were conducted and the Ki values calculated as described in Carroll, F. I. et al., "Synthesis, nicotinic acetylcholine receptor binding, and antinociceptive properties of 2-exo-2-(2',3'-disubstituted 5'-pyridinyl)-7- azabicyclo[2.2.1]heptanes: epibatidine analogues." J. Med. Chem. 2002, 45, 4755-4761.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDBJJTDYSZNDQT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: UXWAVVXCMUJGHD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): CCCCC1CSC(N)=N1
InChIKey: LRIFCAXPRJKRBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158.27, ALogP 1.61, HBA 3, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: VMEQJHZAHNCRQC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 483.59, ALogP 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): NC1=NC2CCCC2C1
InChIKey: BJTCDQQHCOHHOO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 124.19, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: HXWAIGPPSSSOED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 = 6037 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.62, ALogP 3.55, HBA 3, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): Cc1cc(O)nc(NCc2ccc(Cl)cc2)n1
InChIKey: MKLNWHIFBWASRP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.7, ALogP 2.76, HBA 4, HBD 2, PSA 58.04, QED 0.88
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccn3)cc2C2(CCCCC2)N1
InChIKey: YLAZOYMBIIKPOA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: REGCDVFJQDPGCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]6b binding to human Dopamine receptor D4.4
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1O)Nc1ccccc1Br
InChIKey: WJRWPWNJOYEARK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.59, ALogP 4.45, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: QDKXYPOFFPDZGR-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.54, ALogP 4.45, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1O
InChIKey: PEBCQTKZVQCXJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.04, ALogP 5.11, HBA 2, HBD 3, PSA 61.36, QED 0.64