lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: FNWQCORNSZFAMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 432.38, ALogP 2.95, HBA 8, HBD 2, PSA 135.04, QED 0.7
Compound (SMILES): C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: CPNHQPNGFYHKNL-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.77, ALogP 5.11, HBA 6, HBD 0, PSA 104.07, QED 0.14
Compound (SMILES): CCCN(C(=O)OCc1ccccc1C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: PXJAMMLQVVLTIL-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.82, ALogP 6.3, HBA 5, HBD 0, PSA 70.16, QED 0.23
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: VQQMWAPCKOMOKF-OVCLIPMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.14, ALogP 3, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccccc3n2n1
InChIKey: PTTFPEJFOCLEGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 258.24, ALogP 1.16, HBA 7, HBD 1, PSA 89.61, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)C3CCCCC3)cc2s1
InChIKey: CMXVSVCNGADSSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.43, ALogP 2.43, HBA 6, HBD 1, PSA 99.35, QED 0.68
Compound (SMILES): CC(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: KNDWYECFZQFVFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 300.36, ALogP 1.51, HBA 6, HBD 1, PSA 99.35, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIKey: GGUGVSSBODWDCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 18-25
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.45, ALogP 2.87, HBA 9, HBD 3, PSA 153.37, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: DAUJKEUFSFEEBX-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.62, ALogP 3.06, HBA 5, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): CC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: DNDCRYHXKLENOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.38, ALogP 4.74, HBA 5, HBD 2, PSA 98.29, QED 0.36
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2O)c1F
InChIKey: JOXQHPUSMIGZTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): C=CCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: LATDOKMNFYNYEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.86, ALogP 3.79, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): CCCN(C(=O)OCc1cccc(C)c1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: JVWVDAKGTFBARH-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.82, ALogP 6.3, HBA 5, HBD 0, PSA 70.16, QED 0.23
Compound (SMILES): C[S+]([O-])CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: ULYHJYGNJKWWDI-RVOXPHBASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 539.48, ALogP 4.69, HBA 4, HBD 3, PSA 118.56, QED 0.38
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QZURMXFXKAPVRT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.43, ALogP 2.94, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SAPDQYDQLOKLPL-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 565.74, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SJGUISZVACDXEL-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): CCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: OGVAHHQQCDBLHT-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): CCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NESOUKIOVGKPKU-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.79, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)C(C)C)c2)c1F
InChIKey: CTRBSTPNCDMFJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.44, ALogP 5.38, HBA 5, HBD 2, PSA 98.29, QED 0.3
Compound (SMILES): Cc1c(F)c(Oc2cccc(CCC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: HDGJICRXUVINBI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.42, ALogP 3.95, HBA 5, HBD 3, PSA 124.31, QED 0.37
Compound (SMILES): Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: PBBGMISRCMPMRC-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.24, ALogP 5.74, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: GFNCQVWVIZVJSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 493.47, ALogP 4.51, HBA 7, HBD 3, PSA 137.84, QED 0.49
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIKey: XVXFSXSVMDEIAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 505.31, ALogP 5.86, HBA 6, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: RIEZNKPULWYALL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 555.48, ALogP 4.35, HBA 5, HBD 3, PSA 129.64, QED 0.4
Compound (SMILES): COC(=O)N(CC1CCCCC1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: RNKVVXJENIMACX-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.79, ALogP 5.59, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): CCCCCCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: RCPDEZFBKMZZMJ-HHHXNRCGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.77, ALogP 5.59, HBA 5, HBD 0, PSA 70.16, QED 0.29
Compound (SMILES): CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: GCPCQGFKPFLVPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 3.41, HBA 6, HBD 2, PSA 108.74, QED 0.83
Compound (SMILES): O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)c1c(O)c2ccccc2oc1=O
InChIKey: DIVJMFVRDQHKSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.76, ALogP 2.33, HBA 7, HBD 2, PSA 130.75, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C(/CCN2CCCC2)CC(c2ccccc2)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: IBWUZPIRGVUGCQ-TZHWMEPESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.69, ALogP 5.15, HBA 7, HBD 2, PSA 112.21, QED 0.21
Compound (SMILES): CCCCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VHJGCEWLQCWKEL-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 605.8, ALogP 5.37, HBA 8, HBD 3, PSA 118.25, QED 0.14
Compound (SMILES): CCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: QCMDZLZPXIFUSR-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 577.75, ALogP 4.59, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): CCCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WCCRCCQLQWUJKA-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 591.78, ALogP 5.06, HBA 8, HBD 3, PSA 118.25, QED 0.15
Compound (SMILES): O=C1N(CCCC(F)(F)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VLYNHVNIQQTBRB-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 641.66, ALogP 4.97, HBA 6, HBD 3, PSA 114.87, QED 0.17
Compound (SMILES): Cc1c(F)c(Oc2cccc(Cl)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CZGARVRAKIAIFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.79, ALogP 5.19, HBA 4, HBD 2, PSA 81.22, QED 0.46
Compound (SMILES): O=c1cc(C2N=NN=N2)oc2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc12
InChIKey: IYLCVMQPTBXUOZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: dissociation constant was determined against H1 receptor of guinea pig lung membranes using radioligand binding assays.
Measurement: Kd = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 519.61, ALogP 6.99, HBA 8, HBD 0, PSA 92.12, QED 0.23
Compound (SMILES): COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: VYPGLYMWNDRFGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.41, ALogP 4.02, HBA 7, HBD 1, PSA 71.07, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: JTVWJXUGGJTGDA-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.79, ALogP 5.63, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): c1ccc(C[C@H]2NCC[C@@H]2c2c[nH]cn2)cc1
InChIKey: AZAIJUCKUCTDOT-QWHCGFSZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 227.31, ALogP 2.1, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): Cc1c(F)c(Oc2cccc(Nc3ccccc3)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: IXHICQQVOWCMCZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.46, ALogP 6.28, HBA 5, HBD 3, PSA 93.25, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3C)c2cc1OC
InChIKey: HBCPFYRROTYASP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 409.44, ALogP 4.2, HBA 8, HBD 1, PSA 94.86, QED 0.62
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc(OC)c1
InChIKey: QSVJJSNSEULONW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.39, ALogP 3.88, HBA 7, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc5c(c4)OCO5)C(=O)O3)[C@H]21
InChIKey: KMZOHDKTUBGFTI-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 594.75, ALogP 5.77, HBA 7, HBD 1, PSA 103.4, QED 0.34
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: PKZCZJOXJSYLGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.3, ALogP 2.21, HBA 9, HBD 4, PSA 197.83, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: RZOQAAQWMIFUOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.56, ALogP 3.75, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C1Oc2ccccc2C(O)C1Cc1c(O)oc2ccccc2c1=O
InChIKey: OCFKRQNGSJRUCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.31, ALogP 2.31, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: SNHKGAGBSVQBFE-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 619.79, ALogP 5.25, HBA 6, HBD 1, PSA 116.1, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: SGKZZKPYLILTJX-IEJZEIEBSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 626.69, ALogP 2.01, HBA 8, HBD 5, PSA 203.22, QED 0.12
Compound (SMILES): C[C@H]1NC[C@@H]1c1c[nH]cn1
InChIKey: KERCIXYHQBGDCI-RITPCOANSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 137.19, ALogP 0.48, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RNCVPFCGSMNPPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: CNMXFQDKFAKOJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 506.6, ALogP 5.14, HBA 9, HBD 1, PSA 98.1, QED 0.35
Compound (SMILES): COc1cc2ncc(C#N)c(NCc3ccc(OC)c(OC)c3OC)c2cc1OC
InChIKey: ZDMBZVNYCRFBFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.76, HBA 8, HBD 1, PSA 94.86, QED 0.6
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1
InChIKey: CYNNLBPFJCKOKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.6, ALogP 3.74, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1
InChIKey: MPUZMWHQBSJEPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.54, ALogP 3.47, HBA 6, HBD 0, PSA 87, QED 0.42
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: PPNMPEHEXLGGID-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.39, ALogP 3.88, HBA 7, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc32)cc1
InChIKey: KAHWLQUVZACQGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.51, ALogP 4.95, HBA 5, HBD 0, PSA 43.18, QED 0.46
Compound (SMILES): O=c1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1CCCN1CCCCC1
InChIKey: NDYCHXYIBHPXJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.54, ALogP 4.73, HBA 5, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2
InChIKey: ULBLWWKORPZDSL-XCVCLJGOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.08, ALogP 4.32, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)O)cc5)ccc43)cnc2n1
InChIKey: GMQTWPBHDPZEKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 0.88-1.2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.55, ALogP 4.68, HBA 9, HBD 3, PSA 153.37, QED 0.29
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)NN)cc3F)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BSIWRNJURNSESA-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin was determined in vitro.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.65, ALogP 3.07, HBA 6, HBD 4, PSA 137.61, QED 0.14
Compound (SMILES): Nc1ccc(SSCCNC(=O)/C(Cc2ccc(O)c(Cl)c2)=N\O)cc1
InChIKey: FKNGYYDVLVQTNP-QNGOZBTKSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.94, ALogP 3.56, HBA 7, HBD 4, PSA 107.94, QED 0.13
Compound (SMILES): O=S1(=O)N=C(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIKey: UVCMETSMBWPLJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 2.51, HBA 6, HBD 0, PSA 90.36, QED 0.55
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: PADNXJNFCDTGTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.62, ALogP 4.17, HBA 6, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCC(O)CC1
InChIKey: ARZLKQIQKFZEHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 522.6, ALogP 4.11, HBA 10, HBD 2, PSA 118.33, QED 0.36
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Nc1nc(O)c2ncn(CC(N)C(O)CO)c2n1
InChIKey: IWURQOALOLTQBH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki ~ 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 254.25, ALogP -2.21, HBA 9, HBD 5, PSA 156.33, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RPCHETUIUZUTRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 436.42, ALogP 3.06, HBA 7, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc5c(c4)OCO5)C(=O)O3)[C@H]21
InChIKey: YLBZKNBFLLAXRX-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 595.73, ALogP 6.2, HBA 8, HBD 0, PSA 100.6, QED 0.23
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc5c(c4)OC(F)(F)O5)C(=O)O3)[C@H]21
InChIKey: JLXHWNVMUIWOLI-UMUZRIKKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 630.73, ALogP 6.37, HBA 7, HBD 1, PSA 103.4, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cc1
InChIKey: OPGUZRRLMQSMAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 300.36, ALogP 4.7, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): c1ccc(-n2cnc3cc(-c4ccc(NCCN5CCOCC5)nc4)ccc32)cc1
InChIKey: SVVSNAWLJGLPJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.5, ALogP 3.83, HBA 6, HBD 1, PSA 55.21, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)C2=O
InChIKey: PJNBHUBAMHJBSH-AWNIVKPZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.28, ALogP 2.57, HBA 5, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)C2=O
InChIKey: VKUBPZVMNIKJSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.19, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c(O)c(C(=N)N)c1
InChIKey: DVCJENRAUPKDNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2O)c1F
InChIKey: FIOMLSVBCKMWIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): CC(C)C(CC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: WPEYKWPQAJDPOF-FDYSRKEFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.52, ALogP 4.43, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XRVOIGOCEXMZCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.5, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCC[C@H](O[PH](=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: PPHMVRBCABAKLJ-HOTGVXAUSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Compound was evaluated for inhibitory activity against Peptide deformylase
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 429.41, ALogP 3.02, HBA 6, HBD 3, PSA 147.87, QED 0.26
Compound (SMILES): COC(=O)N(C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: HFXBKECSSBFYBD-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.64, ALogP 3.64, HBA 5, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCCC3)CC21
InChIKey: SHNQYDFOONPSKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.44, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)[C@H]1CC(OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: MIGYGOJMLZYXFP-NMUQEMNGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 738.75, ALogP 4.01, HBA 7, HBD 2, PSA 134.35, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: CLSSHVGPNXYUIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.43, ALogP 3.35, HBA 6, HBD 3, PSA 138.83, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: IYERDLCMUABISR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.39, ALogP 2.64, HBA 7, HBD 6, PSA 188.62, QED 0.25
Compound (SMILES): CCCC(=O)Oc1ccc2sc(S(N)(=O)=O)nc2c1
InChIKey: UAGGHDNCRWPRJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.36, ALogP 1.65, HBA 6, HBD 1, PSA 99.35, QED 0.68
Compound (SMILES): Nc1ccc2c(c1)C/C(=C\c1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: DFOPHYSZHMXEGI-XCVCLJGOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.08, ALogP 4.32, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CCN(CC)CC1CCC(C(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)CC1
InChIKey: JZMPTUIYEKIGFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.58, ALogP 3, HBA 7, HBD 1, PSA 102.59, QED 0.54
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NKESJWREPJJVKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): CC(C)C(CC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: KQQLKIVPLPZVTD-BSRYDQRCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.53, ALogP 2.41, HBA 5, HBD 1, PSA 96.02, QED 0.46
Compound (SMILES): O=C(NCc1cccc(O)c1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: YZZGTSSEFVWOMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): CCOC(=O)Cc1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: CXPGPXOXQYMFSM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.71, ALogP 1.74, HBA 7, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): N#CCc1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: FOAUIWFPGCHVET-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 259.66, ALogP 1.7, HBA 6, HBD 1, PSA 87.1, QED 0.72
Compound (SMILES): OCc1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: RFRZUJVOHYCYRG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 250.65, ALogP 1.13, HBA 6, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)CN1CCC[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)C(F)(F)C(F)(F)F
InChIKey: SYRJZQDAQBUTJH-QSVWIEALSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 590.55, ALogP 1.79, HBA 6, HBD 2, PSA 125.12, QED 0.42
Compound (SMILES): CNc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: LQHMXMOZTNJDHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.49, ALogP 4.42, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COC(=O)NC1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: AAOGRFLITNLSTM-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.61, ALogP 3.3, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-n2c(N)nc3cc(C(F)(F)F)ccc32)c1
InChIKey: RUTNWAGOFFGBCZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of voltage sensitive calcium channel of embryonic chick dorsal root ganglion (DRG) cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 337.3, ALogP 3.64, HBA 5, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: ZZHDLOZXEAHENM-YONVYOMGSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 611.72, ALogP 3.79, HBA 7, HBD 4, PSA 160.13, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1Cc2cccc(c2)CNC(=O)C[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)P(=O)(O)O1
InChIKey: BOYAGOIPWLIWCX-KDJDBPPTSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 638.7, ALogP 2.15, HBA 8, HBD 5, PSA 189.23, QED 0.2
Compound (SMILES): CN(C[C@@H](CCN1CCC(NC(=O)OC(C)(C)C)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: SBGKQWHYEYPEJC-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.69, ALogP 4.47, HBA 5, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): O=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N\O
InChIKey: UXGRUSNDMCXQMD-PGMHBOJBSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.36, ALogP 4.52, HBA 5, HBD 2, PSA 61.69, QED 0.21
Compound (SMILES): CC(=O)N[C@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O
InChIKey: DUKFQTJTBSIGQL-AODKWXMCSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 676.7, ALogP -6.01, HBA 17, HBD 10, PSA 281.46, QED 0.11
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O
InChIKey: MQBCDKMPXVYCGO-AQRKMCPJSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 486.5, ALogP -6.45, HBA 13, HBD 11, PSA 238.5, QED 0.15
Compound (SMILES): CCCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: XFPLVUDHBNYLTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.42, ALogP 2.43, HBA 6, HBD 1, PSA 99.35, QED 0.5
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCC#Cc3ccc(N)cc3)CC2)cc1
InChIKey: GYXQIQUDONKGID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): O=C(NNc1ccccc1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: APDPIFQMXPZRHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 2.4, HBA 5, HBD 4, PSA 111.55, QED 0.55
Compound (SMILES): COc1cc(CNC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: BAPWUHDXKLLFSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.34, ALogP 1.99, HBA 7, HBD 5, PSA 149.21, QED 0.42
Compound (SMILES): CN(C)C(=O)C1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CIIWLVZNBDXUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCOCC3)CC21
InChIKey: XCCCRVPCDJNFIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.44, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OCc2cc(OC)cc(OC)c2)CC1
InChIKey: LOSQIKTTYAHEMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 489.06, ALogP 5.99, HBA 6, HBD 1, PSA 74.02, QED 0.29
Compound (SMILES): CN(C[C@@H](CCN1CCC(N(CC2CCCCC2)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: NANYKPSEZCGDPM-UUWRZZSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 631.88, ALogP 7.16, HBA 5, HBD 0, PSA 70.16, QED 0.2
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: NPVAQLMYRQNOIS-BDTNDASRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 646.65, ALogP 3.2, HBA 6, HBD 2, PSA 125.12, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: NCISMAOXDBIUSU-WTKPLQERSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.14, ALogP 4.07, HBA 5, HBD 1, PSA 97.51, QED 0.37
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: LMMWKBUULPTEDR-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=c1c(C(c2cnc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKKOBIVTYGMKGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.45, ALogP 5.04, HBA 7, HBD 2, PSA 113.77, QED 0.38
Compound (SMILES): O=c1c(C(c2ccco2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: ZCWKVFZBZDIUDD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.36, ALogP 4.08, HBA 7, HBD 2, PSA 114.02, QED 0.47
Compound (SMILES): Nc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1
InChIKey: DNDXMHMLUZVSPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.45, ALogP 3.22, HBA 3, HBD 2, PSA 49.49, QED 0.66