lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
InChIKey: XLVPNYUXEMZIGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 331.34, ALogP 2.59, HBA 7, HBD 2, PSA 111.44, QED 0.53
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1
InChIKey: YDOSDBSTLFYMFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 332.33, ALogP 1.99, HBA 8, HBD 2, PSA 124.33, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1
InChIKey: JLPAUIGRIPHUJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.32, ALogP 1.38, HBA 9, HBD 2, PSA 137.22, QED 0.5
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XAYFRJIEUZQYCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.74, ALogP 3.6, HBA 5, HBD 5, PSA 158.16, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: CFHAQEKGBFAWHP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.14, ALogP 2.24, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: DDTUWRXQWNTOBX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.14, ALogP 3.22, HBA 2, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: OHASWFKTVPUPOA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.16, ALogP 3.66, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: RGHBSQSJDPVKRN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 271.11, ALogP 1.99, HBA 3, HBD 3, PSA 83.8, QED 0.44
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YCJJCTRPAGXWGX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.65, ALogP 7.17, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O
InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.41, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC3OC3(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YTBAFGRFSDPCBF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 480.65, ALogP 6.38, HBA 5, HBD 4, PSA 93.45, QED 0.18
Compound (SMILES): O=C(CSCCc1ccccc1)C(F)(F)F
InChIKey: UJAGOKUXPHIFEB-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 248.27, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: YIJJJJWZXATIQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.36, ALogP 5.41, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
InChIKey: UIJJWQFJVGLSOH-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 474.48, ALogP 0.72, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CCN(CCCc1ccc(F)cc1)CC1OC(=O)N(C)CC1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: JPDQWWXKNYFGDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.63, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.41
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O
InChIKey: ONRDKYMCESZKKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 571.55, ALogP 2.18, HBA 8, HBD 3, PSA 147.62, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZKRVRUMMSNRCPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 12261 nM (pChEMBL 4.909999847412109)
Descriptors: MW 545.47, ALogP 6.16, HBA 5, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: CIJVRWOHLBHSJS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ASEDTRKYKLTHTA-BOUXLOLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 312.46, ALogP 3.28, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-GNYRAKODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: UZBPHRWPBOWFLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.41, ALogP 2.36, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-SBCNTATESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: PNSGSIISNKYAEX-XUTBCECSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.68, ALogP 3.81, HBA 5, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2C
InChIKey: QQRJMFPSTOYARH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.36, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: RUMQBVLWLNKHTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 348.49, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-BPODSCFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: OUOLOWFYQLLGNP-BAGYTPMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.49, ALogP 2.76, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: NCLFJOPXKSMXQY-DEOSSOPVSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.12, ALogP 5.4, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1
InChIKey: GLKCOBIIZKYKFN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: XUCAOVCVTZNGMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor assessed as cAMP production by cell-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.34, ALogP 5.56, HBA 7, HBD 2, PSA 122.4, QED 0.28
Compound (SMILES): COc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CC1
InChIKey: RSZNJMNZSVCMKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: UIILMPGHICZFBB-LRDNONRASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 red
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.52, ALogP 3.48, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl
InChIKey: JRGXELISXJQLFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.39
Compound (SMILES): COc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: IQCDZVRYLPBQRD-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: LIKKKFAHHSRGPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 436.38, ALogP 5.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1
InChIKey: MFMYBHHGKONKNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 430.35, ALogP 4.62, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1
InChIKey: QMSZYSVYDVBLRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 435.45, ALogP 4.76, HBA 5, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): CN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: MVKOXOCIOJFWSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 515.41, ALogP 2.67, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)cc1C1CC1
InChIKey: QKRGRWXDVSZBQO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](OCC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: QOJYCEFGDGHBCC-PXGVVOSNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.87, ALogP 5.8, HBA 6, HBD 0, PSA 78.87, QED 0.36
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: PMSFEOUVENKQAA-AMVBQIFNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 red
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.54, ALogP 3.27, HBA 5, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: LQAJJWMXZBDMAC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.43, ALogP 3.01, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: DWMFXLXZBXBWJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 545.44, ALogP 2.03, HBA 7, HBD 4, PSA 133.71, QED 0.3
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: UXDNAIXKDXHQMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 578.35, ALogP 3.06, HBA 7, HBD 4, PSA 133.71, QED 0.29
Compound (SMILES): NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 6488 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 7133 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: VWELCPLMPPEKOL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 512.03, ALogP 4.73, HBA 6, HBD 3, PSA 94.63, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.35, ALogP 2.21, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 2.21, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C
InChIKey: IITOMHQCBQHKGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DGMZDFYKEDQPRK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21
InChIKey: TVTJPMOFUPMWSY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki > 7710 nM (pChEMBL 5.11299991607666)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated KDR by HTRF assay
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 497.53, ALogP 5.53, HBA 7, HBD 0, PSA 75.47, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEGWVOKOYYAQEV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 610.69, ALogP 5.63, HBA 9, HBD 0, PSA 87.94, QED 0.18
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1
InChIKey: JCFIOQRTKLVPAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 2.02, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIKey: WGVPSTQRQHGEEP-QRWLVFNGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.52, ALogP 4.78, HBA 6, HBD 1, PSA 45.98, QED 0.53
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: LXGVFBXRKSCESU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MYPQPZOTEGVVQY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 628.68, ALogP 5.77, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): Nc1scc2c(C(=O)O)nn(-c3ccccc3)c(=O)c12
InChIKey: XOQUOBZQPFFOSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.3, ALogP 1.73, HBA 6, HBD 2, PSA 98.21, QED 0.75
Compound (SMILES): CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1
InChIKey: FYTITWWUAXVSGM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.47, ALogP 2.27, HBA 6, HBD 0, PSA 52.29, QED 0.84
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: DLURBYNSENSGOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 assessed as suppression of A23187-induced product formation
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 430.96, ALogP 5.94, HBA 6, HBD 2, PSA 88, QED 0.18
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: ORXHKXASVGJXOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 assessed as suppression of A23187-induced product formation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 459.02, ALogP 6.42, HBA 7, HBD 1, PSA 77, QED 0.12
Compound (SMILES): c1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: KTDMTKZWKXFJHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ONSZEUCTVQJHOZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 629.66, ALogP 5.92, HBA 10, HBD 1, PSA 99.97, QED 0.18
Compound (SMILES): Nc1nccnc1C(=O)N/N=C/c1ccco1
InChIKey: WXWFKTCRHHDZGX-MKMNVTDBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.22, ALogP 0.42, HBA 6, HBD 2, PSA 106.4, QED 0.59
Compound (SMILES): NC(=O)c1nnc2ccccc2c1N
InChIKey: FCYPWSQPDXUBPV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 188.19, ALogP 0.31, HBA 4, HBD 2, PSA 94.89, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UVNDVSUMHWZESZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.66, ALogP 5.18, HBA 11, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-YNMFNDETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)n1
InChIKey: DCUSGCCZHGGHAR-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.7, ALogP 2.21, HBA 7, HBD 4, PSA 168.15, QED 0.22
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIKey: HVRPIHVDCLVETM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.73, ALogP 2.91, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1
InChIKey: NQORNRXANZIMLI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of GAPDH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.59, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: KZRHRPKYHRQAHF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.4, ALogP 3.41, HBA 6, HBD 3, PSA 155.27, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)O
InChIKey: PTLGOOWEAHEWJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.25, ALogP 2, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)c(Cl)c2)cc1
InChIKey: VIGPRBKXNBKOQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.95, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1
InChIKey: RXIUWANGZARSBV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): Cc1oc(CSCCSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIKey: YBAGYLWUKHBFTF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1
InChIKey: HNLUUWPEPLPVHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.52, ALogP 3.07, HBA 7, HBD 1, PSA 116.84, QED 0.6
Compound (SMILES): C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: ABIJCMVYPICPRH-QZQOTICOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 3.75, HBA 4, HBD 1, PSA 69.97, QED 0.79
Compound (SMILES): Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 321.34, ALogP 2, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SNTCRRMCALVGNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: IVGKSFUEBSXSAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells preincubated for 30 mins before substrate addition by [3H]anandamide carbon filtration assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): CCCCCCc1ccc(O)cc1O
InChIKey: WFJIVOKAWHGMBH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.27, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)no3)ccc21
InChIKey: BVIHFTLHUNNBFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O
InChIKey: HSGWFJNNFBQUEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.28, ALogP 2.4, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Cc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIKey: JWVMSZBUUVSMRB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIKey: NWYDMOZVLPTBJI-FNORWQNLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.38, ALogP 1.67, HBA 5, HBD 2, PSA 105.59, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PRUWCTHROOMUJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C
InChIKey: SOUPFDNQACDAQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.41, ALogP 2.98, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCC3CCCO3)c2C)CC1C
InChIKey: ONXLEUZXCQNZNJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.38, ALogP 1.82, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIKey: WVNSXHZTOZDVNN-HWKANZROSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.42, ALogP 0.26, HBA 6, HBD 2, PSA 126.84, QED 0.68
Compound (SMILES): CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: LXEGLNQYFVTKMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.45, ALogP 1.93, HBA 6, HBD 1, PSA 105.77, QED 0.33
Compound (SMILES): C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIKey: ZYQCUPRYWDJYSQ-BQYQJAHWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.52, ALogP 3.08, HBA 10, HBD 0, PSA 87.2, QED 0.32