lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C(=O)c1ccco1)c1ccco1
InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 190.15, ALogP 1.94, HBA 4, HBD 0, PSA 60.42, QED 0.55
Compound (SMILES): CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: WTCQCWGLSGOPNV-HNRBIFIRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to VMAT2 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: YPBFUAJSFFYEOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.9, ALogP 6.09, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: YSFAVCPHKVFXBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.51, ALogP 3.78, HBA 6, HBD 1, PSA 95.86, QED 0.59
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIKey: FCBSMBVOWOVEBM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.41, ALogP 4.64, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Inhibition of hU-II-mediated [Ca2+]i mobilization in HEK293 cells expressing human recombinant Urotensin 2 receptor in FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LLFJCZNNBGYDOU-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 1.83, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RFTFWKNANMTQDF-AHKZPQOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 507.66, ALogP 2.97, HBA 5, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): CC(=O)NCc1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KFPQECFVMBROQX-HSZRJFAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: VLQTUNDJHLEFEQ-KGENOOAVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.65, ALogP 6.72, HBA 4, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIKey: DBMWKWBOQVTUTN-XTEPFMGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 521.68, ALogP 3.28, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
InChIKey: XTJZQNUILYKCRX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 234.21, ALogP 0.02, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: INGVNDTUNOZHOP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 501.59, ALogP 2.71, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LAHYEFDNWASMJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 324.34, ALogP 1.89, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-UEELXVCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29,548 from human Prostanoid TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCOCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BKBMJVASMYYCKO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 460.49, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HEDBFMJRVBWWBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 400.85, ALogP 0.41, HBA 9, HBD 3, PSA 149.19, QED 0.54
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RBWNFHXBUDPAIO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CEGUOXMMRKISPK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 580.6, ALogP 3.41, HBA 9, HBD 2, PSA 147.01, QED 0.19
Compound (SMILES): CN(C(=O)Cc1cccc(CN)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OTGRLUYAGSMECD-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QYAKOPWJZZFMIO-LOSJGSFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.67, ALogP 2.71, HBA 5, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CPNHPERKWKQFHI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 458.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): CCCCCCN1CCN(C2(c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CKPNTYRTTDOFLD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 543.67, ALogP 3.88, HBA 7, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: GKWBRFGCZAYVJV-XEZIGOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 932.14, ALogP -0.82, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Binding constant for MARK2 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: ORGNWZMVZFBZJX-DIPNUNPCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 918.11, ALogP -1.31, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: LZRRYVADQMKIHK-MPQUPPDSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIKey: GMRQZYNUHURXII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.64, ALogP 5.75, HBA 5, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against Potassium channel HERG was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Alpha-1,2-mannosidase (BT_2199) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A5N9
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 2199 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKB beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: SPIBJDVGRFDGQS-OXIQGZBJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.4, ALogP 1.51, HBA 6, HBD 4, PSA 115.82, QED 0.67
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QKVHGMOFMMASRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: TWGNTRGLYZCJJT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 544.53, ALogP 5.57, HBA 6, HBD 3, PSA 85.42, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QOTKZBTTZSPMNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.53, ALogP 3.42, HBA 8, HBD 4, PSA 130.52, QED 0.38
Compound (SMILES): CCN(CC)CCCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SDTAEHMYBHWTDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 536.72, ALogP 6.16, HBA 7, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated for 15 mins before Ac-Leu-Gly-Lys(trifluroAc)-AMC substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: FQQPROZCOUSSJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 508.63, ALogP 2.9, HBA 9, HBD 3, PSA 116.77, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4ccccc4)cc3cn2)CC1
InChIKey: MMUWCCHKZMSZJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.51, ALogP 2.93, HBA 6, HBD 2, PSA 70.31, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: XGQMGATWCLOGLI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.67, ALogP 6.51, HBA 7, HBD 3, PSA 106.63, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JTQBYBYXFBNKGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.7, ALogP 6.9, HBA 7, HBD 3, PSA 106.63, QED 0.16
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1
InChIKey: FYWYYGLUFUROPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 516.74, ALogP 3.4, HBA 8, HBD 2, PSA 62.8, QED 0.38
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: KZMWAICISUWYLE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507.64, ALogP 3.5, HBA 8, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DEEQWPIMFASFIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 4.42, HBA 7, HBD 4, PSA 117.63, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: DTWGYWUIWVOFBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 601.75, ALogP 5.92, HBA 7, HBD 2, PSA 114.38, QED 0.26
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UBJYKWVJLNRETQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.6, ALogP 3.3, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VYWXBPWMVHMUQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 536.68, ALogP 3.68, HBA 9, HBD 3, PSA 116.77, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: RAMCMRRBGWIDLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 549.72, ALogP 4.67, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QVJHVQPCRIXTMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.48, ALogP 6.28, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQZLHIFJXAIOQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.48, ALogP 4.79, HBA 6, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DPDLEGYGVYOUSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.73, ALogP 6.58, HBA 7, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of calpain-2 (unknown origin)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC (unknown origin) in presence of ATP
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VZIIYVWVYAICDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: RPBMPWGKZFLMFN-OKFSJJLXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.56, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UZIXBJYOLKMZJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.65, ALogP 4.08, HBA 7, HBD 3, PSA 125.38, QED 0.42
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in the presence of 20uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 522.69, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: LUPSYDSJDYGOGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 563.75, ALogP 5.06, HBA 8, HBD 3, PSA 103.88, QED 0.28
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JMIZOQVJLJVTRM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.63, ALogP 4.75, HBA 7, HBD 3, PSA 125.91, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: BZDPKBFJBBIMTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.64, ALogP 6.12, HBA 7, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIKey: YHWIDOWCIUQFLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.64, ALogP 4.27, HBA 6, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
InChIKey: NLUPPEQIXOCYEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.56, ALogP 2.95, HBA 8, HBD 2, PSA 88.77, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: YEIRROBVFZDCIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 536.68, ALogP 4.76, HBA 8, HBD 3, PSA 109.87, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: HNGPDEJIWHVMBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.4, ALogP 5.72, HBA 5, HBD 2, PSA 67.07, QED 0.42
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: CWWGWUITOJWIQB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.56, ALogP 4.43, HBA 7, HBD 2, PSA 85.53, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: AAIWEHICLXWDIS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.58, ALogP 3.97, HBA 7, HBD 3, PSA 125.91, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JAYZLGOACZERIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.54, ALogP 4.03, HBA 7, HBD 4, PSA 117.63, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: RGOPCAMSXJGAMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 587.72, ALogP 5.53, HBA 7, HBD 2, PSA 114.38, QED 0.3
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: CHYRHTDWXRVJMJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 495.63, ALogP 4.38, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KAENRXVOSSXXKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.4, ALogP 4.24, HBA 6, HBD 2, PSA 70.31, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZXBIAWLOGMFTPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 585.71, ALogP 6.19, HBA 7, HBD 2, PSA 114.91, QED 0.2
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: COMJNASTFFNZAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.51, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PYUIBNGQBBAKFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 4.81, HBA 7, HBD 4, PSA 117.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: FNVSXVGYMKNPGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 615.78, ALogP 6.31, HBA 7, HBD 2, PSA 114.38, QED 0.23
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Ac-LGK(TFA)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: XCNNRVIIVZONIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.62, ALogP 3.69, HBA 7, HBD 3, PSA 125.38, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SADVQUINRBCGFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.67, ALogP 5.38, HBA 7, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ABQSJCCISLWTEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 535.69, ALogP 4.28, HBA 8, HBD 3, PSA 103.88, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: WLFMHNCEKPWCEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.53, ALogP 7.06, HBA 5, HBD 3, PSA 82.18, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QTMASMKMHNYBIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.64, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PGLZJHICUYCCJE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.7, ALogP 5.15, HBA 8, HBD 3, PSA 109.87, QED 0.28
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: PYBPORWWSICOQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 0.6 to 0.9 nM
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 337.38, ALogP 1.91, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SDJKZQGULMYBGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine D2 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in HT-29 cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23