lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: BVZYBSKEJKEJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against Cl-IB-MECA inhibited cAMP level in CHO cells transfected with human A3 receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 501.55, ALogP 4.81, HBA 7, HBD 1, PSA 90.52, QED 0.35
Compound (SMILES): CN1CCC(c2cccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1
InChIKey: XRRSGVAKNLABMJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.94, ALogP 5.47, HBA 4, HBD 1, PSA 57.95, QED 0.47
Compound (SMILES): CN1CCCC1c1ccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc2c1C1CCCN1C
InChIKey: WVZHNBKEFNKNQK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.05, ALogP 6.19, HBA 5, HBD 1, PSA 61.19, QED 0.35
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RTHIORZAORGWSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.61, ALogP 3.28, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XRDHEAXJZUCXTL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.61, ALogP 3.28, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIKey: BLBLUAHDQGANFH-ALCCZGGFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.56, ALogP 4.31, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCN(C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO
InChIKey: LYNWUIAQMAMYHR-JXMROGBWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.58, ALogP 3.39, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1
InChIKey: BWAPWBLINFCSAX-ZZHXQKOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 570.8, ALogP 3.76, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C#N)c1
InChIKey: JJGMNYOOQJMINL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.42, ALogP 3.18, HBA 9, HBD 0, PSA 106.81, QED 0.42
Compound (SMILES): CN(C)C(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIKey: RDLMPEHXGRIGLG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.58, ALogP 6.71, HBA 3, HBD 1, PSA 76.02, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1
InChIKey: RTXJBKDZSRSMLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.62, ALogP 7.25, HBA 3, HBD 1, PSA 76.02, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIKey: HKIMHHCVNCTDQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.65, ALogP 6.77, HBA 4, HBD 1, PSA 89.85, QED 0.26
Compound (SMILES): CCN(CC)C(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIKey: KNDXJRKXDSPRCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 589.64, ALogP 7.49, HBA 3, HBD 1, PSA 76.02, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3coc(-c4ccc(F)cc4)n3)CC1)OC(=O)N2
InChIKey: XWJDHZVOOKZGCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.47, ALogP 4.89, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: CLTFAZZUUWSIAO-YIPNQBBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(Cl)cc(Cl)c4[nH]3)cc2)c1
InChIKey: MJOGIWGSYKYKLG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.47, ALogP 7.72, HBA 3, HBD 1, PSA 55.71, QED 0.3
Compound (SMILES): O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1
InChIKey: ICHVAUAKAIUONA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.85, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1
InChIKey: KJNMYJDOGAOFGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.84, ALogP 7.37, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)O)c1
InChIKey: ZTBMJJPIKCBFCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 457.49, ALogP 7.13, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCn2ccnc2)ccc2c1CCCC2
InChIKey: UAAWCSSPBBXMKT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.55, ALogP 3.76, HBA 6, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: ZUIIROIYLCUMAG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 512.05, ALogP 5, HBA 5, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CCN(CC)CCCNc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HXBHSMRZDMRWBV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 473.64, ALogP 4.52, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc[nH]2)ccc1O
InChIKey: BKLLMLZHCRNMHZ-HIBPAZNVSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 3.47, HBA 4, HBD 3, PSA 82.55, QED 0.43
Compound (SMILES): CN(C)CCCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: DJTHUZBSMUZELM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.93, ALogP 5.15, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): CN(C)CCc1ccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc2c1
InChIKey: VLIYWZXBOVGBNA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3noc(CCc4ccc(Cl)cc4)n3)cc12
InChIKey: DZLNYOZLIOPKPH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CCN(CC)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CARQQZCXJJWMAJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.63, ALogP 4.64, HBA 5, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCC)O2)O1
InChIKey: UUZANCIRAADHNA-KNWPELBISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.68, ALogP 6.3, HBA 4, HBD 2, PSA 58.92, QED 0.27
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC)O2)O1
InChIKey: XUGARLXVGZQEKO-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc([N+](=O)[O-])s2)NC(=O)N1
InChIKey: BGMVPVGSTKMLMK-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.38, ALogP 2.77, HBA 6, HBD 2, PSA 110.57, QED 0.49
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(C(=O)c2ccco2)NC(=O)N1
InChIKey: KFNDXYZMMIKMLI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.33, ALogP 1.9, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(C(=O)c2ccoc2)NC(=O)N1
InChIKey: SSYCNCQERNTKHN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.33, ALogP 1.9, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CC(C)(C)OCCCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: GOGPBPSRUPJVIT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.31, ALogP 2.31, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCN(C(=N)N)CC3)CC2)c1
InChIKey: GPPGRYWMVDYMTH-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 589.77, ALogP 2.86, HBA 5, HBD 5, PSA 169.46, QED 0.2
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HVNKTSWOTYAXPL-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 591.74, ALogP 2.76, HBA 6, HBD 6, PSA 187.48, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)nc2)CC1
InChIKey: OTGQDAVVEHBHSE-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 592.73, ALogP 2.16, HBA 7, HBD 6, PSA 200.37, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: ZEWBVTHVYJHWAH-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 585.74, ALogP 0.26, HBA 7, HBD 8, PSA 233.37, QED 0.12
Compound (SMILES): CN(C)CCNC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: QJBRFCROHHUSOP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 447.42, ALogP 4.23, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: XXDJNJPGLULDCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): CN1CCN(c2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2cccc(O)c2)CC1
InChIKey: OFQYESHFEQJLJU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.69, HBA 6, HBD 1, PSA 57.42, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: KSNSVNQHQZZXOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at ORL1 receptor expressed in HEK293 cells by calciun flux assay
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.47, ALogP 5.94, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): CN(C)C[C@@H](O)Cn1cc(C2CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: YEOANUDQDGQSQW-XMMPIXPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.65, ALogP 5.24, HBA 4, HBD 1, PSA 31.64, QED 0.63
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: OSHPNNCEUZTANR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.53, ALogP 4.56, HBA 4, HBD 2, PSA 63.84, QED 0.53
Compound (SMILES): CN1CCC(N(C)c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: AEXAYHMFAIXNSU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.47, ALogP 3.64, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(F)cccc1F
InChIKey: ROMCAYZHJKGTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 72700 nM (pChEMBL 4.138000011444092)
Descriptors: MW 344.39, ALogP 4.51, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1c(O)nc(Sc2ccc(Cl)cc2)nc1Cc1c(F)cccc1F
InChIKey: RFNWXQWXVZTCAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 378.83, ALogP 5.16, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): c1ccc(COc2cccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc23)cc1
InChIKey: UIKVMQIVWDEOSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CCCCN(C(=O)c1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: MZRGNEXRELINSV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 3332 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.38, ALogP 4.9, HBA 4, HBD 1, PSA 53.43, QED 0.67
Compound (SMILES): CCCCN(C(=O)c1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: MVEVXGXUTFPPRQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.37, ALogP 4.3, HBA 5, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): O=c1c2ccc(-c3ccc(Cl)cc3)cc2cnn1-c1ccc(N2CC[C@H](NN3CCCC3)C2)nc1
InChIKey: KCUDWRRMPLPHLB-QHCPKHFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.01, ALogP 4.28, HBA 7, HBD 1, PSA 66.29, QED 0.45
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: VKAMBSPXFFZIQB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3R
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.51, ALogP 4.33, HBA 7, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5)sc4c3=O)cn2)C1
InChIKey: AMJSRKIPZBGEJM-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.54, ALogP 3.32, HBA 8, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: DKRLEPYQVISEGB-OAHLLOKOSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 2.71, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: MGQHBMKQCGTCPQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.38, ALogP 3.1, HBA 5, HBD 2, PSA 110.57, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCC)O2)O1
InChIKey: RVWCWJULACDYOU-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1
InChIKey: OIFNHJNRPQLFDF-VRVGQERDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.66, ALogP 5.91, HBA 4, HBD 2, PSA 58.92, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1
InChIKey: AMNKYHFERGWVCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.8, ALogP 5.4, HBA 5, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: YBEHPAMVUHRZNF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 366.21, ALogP 0.67, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): CCOC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: QYNJQWNRAKGUSA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.24, ALogP 1.06, HBA 6, HBD 2, PSA 97.22, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEVNTYRWLYLNLF-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)Cc1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: XTUDDOLKBSGVEE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CN(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: VARCIQVXDHUYNT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): Clc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)cn(Cc3ccccc3)c2c1
InChIKey: HSQJWIXWIZYOJT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.05, ALogP 7.97, HBA 2, HBD 0, PSA 8.17, QED 0.26
Compound (SMILES): CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: MJNXHNZYFAAQFQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.41, ALogP 2.52, HBA 6, HBD 2, PSA 110.57, QED 0.33
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2
InChIKey: RTRXMZICIAUILM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.62, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCOCC2)ccc2c1CCCC2
InChIKey: LTNJGAGBPOYXRU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.6, ALogP 3.2, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(F)cccc3F)n2)cc1
InChIKey: RWLFVILYTQHYRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.41, ALogP 4.52, HBA 5, HBD 1, PSA 55.24, QED 0.67
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: AAXBQIIFZWWIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 61400 nM (pChEMBL 4.211999893188477)
Descriptors: MW 407.32, ALogP 5.55, HBA 5, HBD 1, PSA 55.24, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12
InChIKey: JMCCQVQPZUTZMI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: LQVKFCWAMKNRJH-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.95, ALogP 4.24, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): N#CC(Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: YJRDNSKPBMYKNH-DJNXLDHESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 6296 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.37, ALogP 1.81, HBA 3, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: ONTXWGLODXXLKK-STQMWFEESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 9637 nM (pChEMBL 5.019999980926514)
Descriptors: MW 243.31, ALogP 0.99, HBA 3, HBD 2, PSA 64.92, QED 0.83
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: IGXAHOUGRSJGEA-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.48, ALogP 4.26, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1F
InChIKey: WQCOYHWSQLUYIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): CCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H](NC)C5)nc4)c(=O)c3s2)cc1
InChIKey: DAWVIISZSJSPPE-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 431.57, ALogP 3.87, HBA 7, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccc(F)c3)nncc2c1-c1ccccc1F
InChIKey: QTYHDQOTKBKPBQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): CC1=C(C(=O)OC2CCCCCC2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: KENDVUHOEGTYFB-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.41, ALogP 3.49, HBA 5, HBD 2, PSA 110.57, QED 0.36
Compound (SMILES): CC[C@H]1CC[C@H](OC(=O)C2=C(C)NC(=O)NC2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VMAFDRIMEKGECP-UWDGKFFFSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.44, ALogP 3.73, HBA 5, HBD 2, PSA 110.57, QED 0.45
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CCC)CCC)O2)O1
InChIKey: UTEMVUVSILNYAF-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.79, ALogP 7.72, HBA 4, HBD 2, PSA 58.92, QED 0.17
Compound (SMILES): CCCC(CCC)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CCC)CCC)O2)O1
InChIKey: OHDLANLNZSXUNZ-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.79, ALogP 7.58, HBA 4, HBD 2, PSA 58.92, QED 0.2
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCN2CCCC2)ccc2c1CCCC2
InChIKey: DWHBDJNJFOKNCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.57, ALogP 3.57, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): CCOC(=O)CCCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: FFXBBOOFHBEWHR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.27, ALogP 1.45, HBA 6, HBD 2, PSA 97.22, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: AOVWTRQTTZMVHC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.3, ALogP 1.83, HBA 6, HBD 2, PSA 97.22, QED 0.53
Compound (SMILES): CN(C)CCS[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: ALCHXFSAGPIQMB-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.48, ALogP 5.38, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CN(C)CCC[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: MOHSATSDFRBXRS-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.44, ALogP 5.47, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): Fc1cc2[nH]c(C(=C3CCN(CC4CC4)CC3)c3ccc(-c4cncnc4)cc3)nc2cc1C(F)(F)F
InChIKey: XKXIPIIMLKOLPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.54, ALogP 6.49, HBA 4, HBD 1, PSA 57.7, QED 0.31
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc(-c3ccccc3)cc2)c1
InChIKey: MENDTFDIUWAVMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CN(C)CCc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: GXCHDJZRSKYWDS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.04, HBA 5, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)NC(=O)N1
InChIKey: NARVGGLXMJZBJS-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.87, ALogP 4.22, HBA 5, HBD 2, PSA 97.64, QED 0.55
Compound (SMILES): Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: QUNMWJOAPIBMTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 66300 nM (pChEMBL 4.177999973297119)
Descriptors: MW 377.3, ALogP 5.54, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(Cl)cccc1Cl
InChIKey: UKFUSHNRNJTGQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 60500 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 413.28, ALogP 5.82, HBA 4, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: LQVKFCWAMKNRJH-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.95, ALogP 4.24, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(F)cc4)no3)cc12
InChIKey: AIGXSKZOKFOOSX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.45, ALogP 4.25, HBA 4, HBD 1, PSA 57.95, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)ccc1F
InChIKey: LNPVVDKIXXYELR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1c(F)cccc1F
InChIKey: LVJXDIPOLXCUPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3)nncc2c1-c1ccccc1F
InChIKey: GPTKIASBZUGFEQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: RFOXASLOAHSVQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(C#N)cc2)NC(=O)N1
InChIKey: FLADALZGVUWUJQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.37, ALogP 2.67, HBA 4, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(O)cc2)NC(=O)N1
InChIKey: IMGTZKPNKOKFKD-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 316.36, ALogP 2.51, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)cc1
InChIKey: VUHFWQBMGIAXIQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.38, ALogP 2.81, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIKey: INAZPZCJNPPHGV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal MBP-tagged SARS CoV-2 Main protease by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.19, ALogP 4.97, HBA 6, HBD 0, PSA 120.42, QED 0.47
Compound (SMILES): CC(C)N(C(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C
InChIKey: MCEPSUNNZLCDNS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.37, ALogP 2.14, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): CCC(C)(CC)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: RDFDOTFEEZLXTI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.35, ALogP 2.62, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: XLTZDJYVHJBZGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.57, ALogP 7.57, HBA 3, HBD 1, PSA 55.71, QED 0.27
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc3ccccc3c2)c1
InChIKey: VVFHMZNOUZIYLJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: AGMAFERLZIQTJG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.58, ALogP 6.79, HBA 3, HBD 2, PSA 75.01, QED 0.26
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 assessed as inhibition of MCP1-induced calcium flux in human monocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.52, ALogP 5.22, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIKey: FDLKOSUENWKSCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.5, ALogP 6.32, HBA 3, HBD 2, PSA 64.5, QED 0.33
Compound (SMILES): O=C(O)C1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: DHVYHNBDKXSJGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.48, ALogP 5.75, HBA 4, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cc1c(O)nc(Sc2ccc(C#N)cc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: JCHLEEJXVKVOGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay
Measurement: EC50 > 27600 nM (pChEMBL 4.559000015258789)
Descriptors: MW 402.31, ALogP 5.41, HBA 5, HBD 1, PSA 69.8, QED 0.59
Compound (SMILES): CCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: RBCGSHMMUJHSSO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.34, ALogP 1.8, HBA 6, HBD 2, PSA 119.8, QED 0.34
Compound (SMILES): Cc1ccc(CCc2noc(-c3cc4c(CCN(C)C)cccc4[nH]3)n2)cc1
InChIKey: BKACHYMVJKEMDI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.49, ALogP 4.42, HBA 4, HBD 1, PSA 57.95, QED 0.52
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)CN
InChIKey: QLVGHFBUSGYCCG-JTQLQIEISA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 4787 nM (pChEMBL 5.320000171661377)
Descriptors: MW 203.25, ALogP 0.2, HBA 3, HBD 2, PSA 78.91, QED 0.73
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: FJZRVMNSJOVOGR-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 231.3, ALogP 0.97, HBA 3, HBD 2, PSA 78.91, QED 0.79
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: SDGYSKVZUGRTGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.55, ALogP 3.09, HBA 8, HBD 3, PSA 91.41, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)cc(F)c1
InChIKey: XOGPKKXGNMLTLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nncc2c1-c1ccccc1F
InChIKey: SGQQJEBYGVTMRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nncc2c1-c1ccccc1F
InChIKey: COIHYICCVMGEJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(OC(C)C)cc2)NC(=O)N1
InChIKey: YAJVZHWHLLJOIJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 3.59, HBA 4, HBD 2, PSA 76.66, QED 0.79