lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1
InChIKey: WDCDRYHNMJJKBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 3114 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.63, ALogP 3.22, HBA 8, HBD 3, PSA 119.56, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIKey: UZDXVIXXGVGNFG-MCIONIFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.38, ALogP 2.12, HBA 6, HBD 0, PSA 113.3, QED 0.44
Compound (SMILES): COc1cccc(OC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: NBYGSIBLKKOEBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 384.43, ALogP 3.18, HBA 6, HBD 1, PSA 69.26, QED 0.85
Compound (SMILES): COc1cc(C(=O)NC[C@H]2CCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: ZEQSSGQUMZSEAT-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.49, ALogP 2.99, HBA 6, HBD 1, PSA 69.26, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OJDZSJEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.0257 nM (pChEMBL 10.59000015258789)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(Br)cc2)c2ccccc21
InChIKey: BMRAIRSNJUSFSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.32, ALogP 6.02, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: NJHDXAQYKXSYJC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.44, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): CCOC(=O)COCCNC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1
InChIKey: FRFLNUIJLDWLGZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.48, ALogP 2.44, HBA 8, HBD 2, PSA 124.05, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CC4CC4)CC4CC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: NNPQOYSAUKBOEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.58, ALogP 6.84, HBA 4, HBD 0, PSA 25.47, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CC4CCC4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: XAILOPVGUYNVHT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.54, ALogP 7.39, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CC(C)Oc1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: OOFULAOEIYJEPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 8072 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.67, ALogP 4.72, HBA 4, HBD 3, PSA 79.79, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)CCN)cc2)cc1
InChIKey: BIHZJDNFKFQMIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.63, ALogP 3.26, HBA 4, HBD 4, PSA 96.58, QED 0.29
Compound (SMILES): c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)cc2)cc1
InChIKey: GVKQDVSZECJFTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.71, ALogP 6.44, HBA 3, HBD 2, PSA 27.3, QED 0.24
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cn2)cc1)C(=O)CCC1CCCC1
InChIKey: VNZHXAMFPMNAKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.74, ALogP 5.94, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-QDSKXPNFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC2COC(=O)C2)n1
InChIKey: YOYRRBKRPCDENZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.42, ALogP 2.18, HBA 7, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: RTTXVNCHGUKGPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): CC(C)CC(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: ZVPYGKXYWAFQAW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 4.58, HBA 6, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)Nc1nc(CC(=O)NO)cs1)CC2=O
InChIKey: ILRGVOASPFXEAL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 375.41, ALogP 1.9, HBA 7, HBD 3, PSA 117.62, QED 0.52
Compound (SMILES): O=C(O)CSC1=CC(=O)c2ccccc2C1=O
InChIKey: JSXVNSXLESSQMA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.26, ALogP 1.77, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(Cc2c[nH]cn2)C(=O)OC)n1
InChIKey: QOJNGBCPSAHYNI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.49, ALogP 2.37, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: CXRCYSQYHPSRCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 441.6, ALogP 5.65, HBA 5, HBD 2, PSA 72.52, QED 0.23
Compound (SMILES): CCOC(=O)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: WXLTWGDLYGVLTO-QGZVFWFLSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.47, ALogP 2.66, HBA 5, HBD 1, PSA 96.02, QED 0.83
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1
InChIKey: XNCXMOJZOJYPBA-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ccc(F)cc3n12
InChIKey: ICIHZXXAYWJPKR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 460.6, ALogP 6.17, HBA 4, HBD 0, PSA 42.54, QED 0.33
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3n12
InChIKey: TVXDHFKNGKNDCM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.44, ALogP 8.06, HBA 4, HBD 0, PSA 25.47, QED 0.2
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc2)cc1)C(=O)O
InChIKey: ZRKRXBQAESAFIY-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.55, ALogP 4.65, HBA 7, HBD 3, PSA 168.85, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: WIUDDWAORNAXRU-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12)CC1CC1
InChIKey: DKPZVFHLZSMRKB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.6, ALogP 6.13, HBA 4, HBD 0, PSA 25.47, QED 0.36
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCC(F)(F)F)CC4CC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: IAPBVJCDTHIXQJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.54, ALogP 7.39, HBA 4, HBD 0, PSA 25.47, QED 0.24
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: KJQIFQRGDDYBLM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: NHQVWPJMCINXPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.48, ALogP 5.87, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cccc(Oc2ccccc2)c1
InChIKey: BSJQCVRBUNBBCJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.5, ALogP 4.6, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): CCN(CCC1CC1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: FZCQJARVZGTQEK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.57, ALogP 6.84, HBA 4, HBD 0, PSA 25.47, QED 0.3
Compound (SMILES): CC(Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12)C(=O)O
InChIKey: BRRSHCMZHWWBNJ-KKFPZRRJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 580.62, ALogP 4.59, HBA 7, HBD 4, PSA 172.24, QED 0.2
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCC(=O)NO)n1
InChIKey: GUEGDRDOUGKEEH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.55, ALogP 3.71, HBA 7, HBD 4, PSA 137.85, QED 0.14
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(OC)cc2)c2ccccc21
InChIKey: KQRKUKYSZPHOKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: LEFBXJJDOJQUSV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.58, ALogP 5.77, HBA 4, HBD 0, PSA 42.54, QED 0.39
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3ccc(C(C)C)cc3Br)c3ccccc3n12)CC1CC1
InChIKey: DFOGVCLAMQYSGV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.46, ALogP 7.8, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCCC(=O)NO)n1
InChIKey: CTHANOOVFUWOTA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.61, ALogP 4.49, HBA 7, HBD 4, PSA 137.85, QED 0.12
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O
InChIKey: WOYRNWQVZJJWTK-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.54, ALogP 2.84, HBA 7, HBD 3, PSA 138.35, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)c1csc(NCCCNS(=O)(=O)c2cccs2)n1
InChIKey: ZVCPFIVWZOOHLT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.57, ALogP 3.52, HBA 7, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(C)C(=O)O)c1
InChIKey: GKXUJXTYCGQFPD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.42, ALogP 2.94, HBA 5, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)n1
InChIKey: VDAPFBDQBYNHIJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.5, ALogP 3.26, HBA 7, HBD 4, PSA 146.05, QED 0.32
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: UQVYMHBNVXRQRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 461.61, ALogP 6.06, HBA 6, HBD 1, PSA 77.85, QED 0.27
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cc(C)n2CC(C)(C)C
InChIKey: KUWVUYBRCHSNDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 475.64, ALogP 6.37, HBA 6, HBD 1, PSA 77.85, QED 0.26
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1
InChIKey: IAQRYTGTYQRUQR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(Cl)cc3Cl)c2=O)cc1
InChIKey: LFCSWUQAGFFCHV-IEXUNWISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 672.08, ALogP 7.18, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: VLQGURFNWDTOFC-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: QETNWABGPVJCHW-SPTGULJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: TZTKQORXQJAXBB-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 671.18, ALogP 6.9, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(C#N)cc3)c2=O)cc1
InChIKey: MMQSQGIXLQSGLH-QSSDJRQSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 628.2, ALogP 5.75, HBA 8, HBD 2, PSA 109.04, QED 0.23
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(C)Cc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: DVDLDFJMOSRGIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.55, ALogP 6.85, HBA 4, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3F)c2=O)cc1
InChIKey: ZGCRJQMFGZRDON-LHXLBICKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.14, ALogP 5.76, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: MKRFKHBVYPNEHM-FXAGJUNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 623.61, ALogP 6.14, HBA 7, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(C)cc3)c2=O)cc1
InChIKey: ZDKHMQQRMDPLQW-UVQZXEQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 603.19, ALogP 5.79, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc([C@H]2CNC[C@@H]2C(=O)N[C@H](C)CCc2cc(Sc3ccc(Cl)cc3)nn(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: RZEHCDPRQJLFFG-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 619.19, ALogP 5.49, HBA 8, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCCN3c3ccc(F)cc3)c2=O)cc1
InChIKey: HZMVJLWFSIUIPU-ONOMSOESSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 622.17, ALogP 5.1, HBA 8, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)Nc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: DQNKXUBAOWGSIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 391.56, ALogP 4.25, HBA 3, HBD 3, PSA 70.56, QED 0.41
Compound (SMILES): COc1cc(C/N=C(\S)N(O)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: GQYUAQOQXZRNIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 451.61, ALogP 4.04, HBA 5, HBD 3, PSA 91.23, QED 0.26
Compound (SMILES): COCc1scnc1C(=O)Nc1nccs1
InChIKey: ZCXDZJPGCWCAPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 255.32, ALogP 2, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COC(c1ccccc1)c1scnc1C(=O)Nc1nccs1
InChIKey: ZAVRVDCGQLTDSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.42, ALogP 3.59, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1
InChIKey: ZTCANFPCBLDNKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.68, ALogP 6.65, HBA 5, HBD 1, PSA 63.69, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GGADNUNPJLQRBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.74, ALogP 6.38, HBA 3, HBD 1, PSA 35.58, QED 0.2
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(OC)cc2)c2ccccc21
InChIKey: RNQWQIZOTKYEKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: GUUTVUZKVDEKJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.6, ALogP 7.29, HBA 4, HBD 0, PSA 25.47, QED 0.23
Compound (SMILES): CCOC(Cc1scnc1C(=O)Nc1nccs1)C(C)C
InChIKey: NZBWUJYCYRHKIR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.46, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)CC(C)C
InChIKey: DEQHFJLJDUFUES-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.46, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)oc12
InChIKey: MAGGVGMLDUAYRI-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3n12)CC1CC1
InChIKey: DQWKTDIWRKSKCC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.38, ALogP 7.23, HBA 4, HBD 0, PSA 25.47, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccccc1Oc1ccccc1
InChIKey: IPICCBCPDIMCHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Nc1ccc2[nH]nc(NCc3ccccc3Cl)c2c1Oc1ccccc1
InChIKey: RHGZXGSTOOVBJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.84, ALogP 5.2, HBA 4, HBD 3, PSA 75.96, QED 0.43
Compound (SMILES): COc1ccc(Oc2ncccc2C(=O)NCc2ccccc2Cl)cc1
InChIKey: UFVAJULYYUROPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.82, ALogP 4.47, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CCn1c(-c2cccnc2N)nc2cnccc21
InChIKey: BZUWBOMXTDPIEI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 239.28, ALogP 2.1, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCn1c(-c2cccnc2O)nc2cnccc21
InChIKey: ZGUVRMDNMKTMBA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 2.22, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIKey: XVEKAZXGACBDNZ-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)nc1)C(=O)CCC1CCCC1
InChIKey: LMMOFHQHKOIXQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 512.74, ALogP 5.94, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@@H](Cn2oc(=O)[nH]c2=O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: XCYVGOOLNFZXSG-UPVQGACJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 677.56, ALogP 3.7, HBA 9, HBD 2, PSA 152.94, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1
InChIKey: MYHNQSMNCJFCQY-FCHUYYIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 539.61, ALogP 4.4, HBA 8, HBD 2, PSA 136.31, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: TVIVIPOVWYABKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.59, ALogP 3.84, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCC(=O)O)c1
InChIKey: YTTTWZCTOCFOPV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.58, ALogP 5.28, HBA 5, HBD 3, PSA 112.93, QED 0.24
Compound (SMILES): CC(C)c1ccc(-n2c3ccccc3n3c(CN(CC4CC4)CC4CC4)c(C(F)(F)F)nc23)c(Br)c1
InChIKey: BKKXITYDRZGGKR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 559.47, ALogP 7.8, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): O=C(COCc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: UVMFBMOBLUCTHK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.49, ALogP 3.15, HBA 8, HBD 1, PSA 90.41, QED 0.55
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: GNBVLVYZMSESIQ-WEVVVXLNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in standard 3'-processing assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.4, ALogP 4.66, HBA 7, HBD 3, PSA 133.79, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: BCOQLVKTKKLARE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.59, ALogP 3.93, HBA 3, HBD 3, PSA 70.56, QED 0.39
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCC(F)(F)F)Cc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: AMRRQMGAIIKDIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 558.57, ALogP 8.18, HBA 4, HBD 0, PSA 25.47, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(C)cc3)c2=O)cc1
InChIKey: QQXJXZYVLKDWOI-GRRRMQDASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 617.22, ALogP 6.18, HBA 7, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4o3)cc2)cc1)C(=O)O
InChIKey: WDEZDLALUARPAX-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 585.66, ALogP 4.11, HBA 7, HBD 4, PSA 171.88, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc4ccccc4c3)c2=O)cc1
InChIKey: GRNSIBZYERIZCC-YPCYDDIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 653.25, ALogP 7.03, HBA 7, HBD 2, PSA 85.25, QED 0.17
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3cccc4ccccc34)c2=O)cc1
InChIKey: LGRGORPCTINHJX-YPCYDDIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 653.25, ALogP 7.03, HBA 7, HBD 2, PSA 85.25, QED 0.17
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccsc3)c2=O)cc1
InChIKey: PPXSFJPNZQYDDB-NFTQTCPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 609.22, ALogP 5.94, HBA 8, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LUZCMPFRWPPMHW-ZDERHKTGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc12)C(N)=O
InChIKey: VCZNJJNFYOEJQW-OBJMGMJHSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 801.94, ALogP 6.23, HBA 8, HBD 4, PSA 191.19, QED 0.05
Compound (SMILES): Cc1ccc2c(c1)CCN2CCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)C[C@@H](CC(C)C)C(N)=O
InChIKey: BBYMXEWRERJTNP-SMXONETASA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 756.9, ALogP 4.05, HBA 9, HBD 4, PSA 194.43, QED 0.11
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO
InChIKey: PDVUDIVBEVJJEB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.4, ALogP 3.04, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): CCCCCCC(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: UUVXJGSGUYPTCO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.56, ALogP 5.51, HBA 6, HBD 2, PSA 101.41, QED 0.35
Compound (SMILES): CN(C)CCCn1c(-c2nonc2N)nc2cnccc21
InChIKey: KFWBJWDHALYVMK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.33, ALogP 1.02, HBA 8, HBD 1, PSA 98.89, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1C1CCCNC1
InChIKey: DBXWKNDVTAVTBK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.31, ALogP 0.99, HBA 8, HBD 2, PSA 107.68, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIKey: ZSTKAUCAPRNQSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.56, ALogP 3.67, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1
InChIKey: AHDFVTJYNGXCEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 628.76, ALogP 4.56, HBA 9, HBD 3, PSA 139.87, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: KURUPMPUIIQATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
InChIKey: IXXKXSFSQVTOKQ-ZWKOTPCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 583.56, ALogP 4.05, HBA 9, HBD 2, PSA 152.96, QED 0.37
Compound (SMILES): CCCN(Cc1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12)CC1CC1
InChIKey: LERKSHFMGRDTHU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.62, ALogP 6.39, HBA 4, HBD 0, PSA 25.47, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: DSMHVKTWZARQQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 466.59, ALogP 3.94, HBA 6, HBD 3, PSA 125.14, QED 0.19
Compound (SMILES): COc1ccc(OC)c(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: UDICITPBHFUUCH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 398.46, ALogP 2.83, HBA 6, HBD 1, PSA 69.26, QED 0.81
Compound (SMILES): CO[C@@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-LBPRGKRZSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12)CC(F)(F)C(F)(F)F
InChIKey: IDZDUIXPEIWPGI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 546.51, ALogP 7.63, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): O=C(CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIKey: XHUDKIDUXNJFIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.97, ALogP 5.14, HBA 6, HBD 2, PSA 83.04, QED 0.46
Compound (SMILES): CCc1ccccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIKey: HBRLMBOTICTIEA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 336.44, ALogP 4.4, HBA 5, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2nc(O)n(C3CCCC3)c2c1
InChIKey: JHHHZYZPKIPNPQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 306.37, ALogP 3.73, HBA 5, HBD 1, PSA 66.77, QED 0.78
Compound (SMILES): CCCCCn1c(=O)[nH]c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: QJDGUQDSNKKINO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 308.39, ALogP 3.4, HBA 4, HBD 1, PSA 66.51, QED 0.73