lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1
InChIKey: SFCGQQQQOJUVBT-JXNIZTFNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.56, ALogP 6.23, HBA 3, HBD 0, PSA 46.61, QED 0.24
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(CC4CC4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: POZVOFSBKJHEND-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.53, ALogP 4.53, HBA 3, HBD 1, PSA 51.26, QED 0.7
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1
InChIKey: JKWAPOKNZVSKKK-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.54, ALogP 5.74, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): NNc1nc(NN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IMPLKSSTBODWDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.33, ALogP -1.17, HBA 10, HBD 6, PSA 186.96, QED 0.29
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3c(CO)cnc(C)c3O)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1O
InChIKey: RNRQGSLNNUJHGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 583.63, ALogP 1.29, HBA 14, HBD 8, PSA 241.62, QED 0.12
Compound (SMILES): Oc1ccc2c(c1)C1CNCC(C2)C1
InChIKey: DICOOVAUGLVWQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): c1cc2c(c3c1CC1CNCC3C1)OCO2
InChIKey: JCOOLTXCASTQDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 217.27, ALogP 1.66, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: QKUCWGDEGJVSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.46, ALogP 0.31, HBA 8, HBD 2, PSA 117.34, QED 0.72
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)NCC(F)(F)F)c1
InChIKey: GFHOGEJSWKEKFD-QGZVFWFLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 657.7, ALogP 2.73, HBA 9, HBD 7, PSA 210.11, QED 0.08
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)NCCN2CCOCC2)c1
InChIKey: YMLGGFFMAHXYRQ-JOCHJYFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 688.83, ALogP 1.5, HBA 11, HBD 7, PSA 222.58, QED 0.07
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)NCC(=O)O)c1
InChIKey: GKPVTIPCGFTKIT-QGZVFWFLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 633.71, ALogP 1.26, HBA 10, HBD 8, PSA 247.41, QED 0.07
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)NCC(=O)OC)c1
InChIKey: HUQHMIWIONJISF-GOSISDBHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 647.74, ALogP 1.34, HBA 11, HBD 7, PSA 236.41, QED 0.06
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)O)c1
InChIKey: RNLRPBIZGQJIRZ-MRXNPFEDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.66, ALogP 2.14, HBA 9, HBD 7, PSA 218.31, QED 0.1
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: GABBGRJQCMHDRB-QGZVFWFLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.65, ALogP 2.44, HBA 8, HBD 6, PSA 181.01, QED 0.12
Compound (SMILES): CCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: MZZXSQNCQCLLAS-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.54, ALogP 4.84, HBA 3, HBD 1, PSA 51.26, QED 0.68
Compound (SMILES): COC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: CRTNUDOZCYUBJM-XIGCGSTFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 489.66, ALogP 6.81, HBA 4, HBD 0, PSA 55.84, QED 0.29
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ccccc2c1
InChIKey: DKULALWWMCGWHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 510.51, ALogP 6.25, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1CCC(N2CCCC(CNC(=O)c3ccc4ncccc4c3)C2)CC1
InChIKey: WCKZXUZPEYGEII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 525.52, ALogP 6.21, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): CCCNc1nc(NCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KIWMZKTUYOWECP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.46, ALogP 1.91, HBA 8, HBD 4, PSA 134.92, QED 0.53
Compound (SMILES): COCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: FUQZRSKAIZEJHJ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.52, ALogP 3.77, HBA 4, HBD 1, PSA 60.49, QED 0.7
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-UEELXVCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: HAQZTEWQXRUDSW-RQZCQDPDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.42, ALogP 4.65, HBA 6, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3cccc(S(N)(=O)=O)c3)cc2)OC1(C)C
InChIKey: FDHCJHYUDRIFHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.36
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2)OC1(C)C
InChIKey: IPPCIRPZZWGBBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 588.54
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)OC1(C)C
InChIKey: XUEIARHVKGBUPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 596.55
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cc[n+]([O-])cc21
InChIKey: MYRCNSKDECPKDK-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)CC1
InChIKey: GXJHBCUFQMAYSK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.48, ALogP 5.43, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cc(-c2cc(C3CCN(C)CC3)[nH]c2-c2ccc(F)cc2)ccn1
InChIKey: AUOITMPSLFBTFB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.45, ALogP 5, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human Prostanoid IP receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HLYYXHPKHKVIKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.54, ALogP 2.56, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: IQSLRSVJOPZLOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.52, ALogP 3.76, HBA 8, HBD 2, PSA 129.32, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCOCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BKBMJVASMYYCKO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.49, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): c1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: MDGLXPGRXDKFKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 249.36, ALogP 3.6, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: BERHRSDZXARLJP-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 1, PSA 51.26, QED 0.68
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HEDBFMJRVBWWBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 400.85, ALogP 0.41, HBA 9, HBD 3, PSA 149.19, QED 0.54
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC)c2)cc1
InChIKey: ZMRURLMKWVFAMQ-KEGYOGFESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 5.56, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2cc(OC)cc(OC)c2)C(=O)C2CCCCC2)c1
InChIKey: NNBOGZBRGXERDL-OUKQBFOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.54, ALogP 5, HBA 5, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)c2ccco2)c1
InChIKey: HUNZCQBRBOREJC-QESAQRRWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 487.55, ALogP 5.67, HBA 6, HBD 0, PSA 86.05, QED 0.3
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2cccnc12
InChIKey: BJNIWMAHXDJWJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccc[n+]([O-])c21
InChIKey: NEQCFLXQXXENDD-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)c(Cl)c3)[nH]2)CC1
InChIKey: CSTUWEMETOMAGJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 369.87, ALogP 5.35, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RBWNFHXBUDPAIO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br
InChIKey: ZHNCZVOTKWGFJA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.34, ALogP 4.78, HBA 6, HBD 1, PSA 77.16, QED 0.48
Compound (SMILES): COCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: UELMZKNJKFVOKF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.54, ALogP 4.07, HBA 4, HBD 1, PSA 60.49, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: XDYLQNMRNGKDFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.38, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: UBDILVCTGRHAIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.48, ALogP 5.41, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)NC(C)C)c1
InChIKey: NVHMZXLYNDJGQG-WOJGMQOQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 471.6, ALogP 5.73, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CEGUOXMMRKISPK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 580.6, ALogP 3.41, HBA 9, HBD 2, PSA 147.01, QED 0.19
Compound (SMILES): Cn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: SDXRQZKFUGAQCY-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.46, ALogP 3.66, HBA 3, HBD 1, PSA 51.26, QED 0.79
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: MLIZWPIOONTIPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 365.46, ALogP 1.9, HBA 8, HBD 4, PSA 134.92, QED 0.58
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)NC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: SGRWKLSSCMMYQD-XPWSMXQVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.66, ALogP 5.91, HBA 4, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: ALCPLAMFHLWRDF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.57, ALogP 5.23, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): OC1C=CC(NCc2ccc(Oc3ccccc3)cc2)C(O)C1O
InChIKey: YNNCSTZOAWTUPJ-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory concentration against Beta Glucosidase from Caldocellum saccharolyticum 
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.38, ALogP 1.59, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C4CCNCC4)nc3-c3ccccc3)cc21
InChIKey: AHYBUDNXNREQSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 464.6, ALogP 3.73, HBA 7, HBD 3, PSA 118.69, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: VOHMRODBJXOVHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.53, ALogP 4.28, HBA 6, HBD 2, PSA 109.9, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccccc1CN)[C@H](CN1CCCC1)c1ccccc1
InChIKey: MEKGZWQTRCXAFN-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CN(C(=O)Cc1cccc(CN)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OTGRLUYAGSMECD-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: NFJQNJORGZRJPM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.27, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: HMQTZLWTWCWYRU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.34, ALogP 3.53, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: ASRPYBALJOUGHC-YZNIXAGQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.73, ALogP 4.1, HBA 6, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: HZWJLPCVDQVUIQ-AHWVRZQESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.69, ALogP 3.28, HBA 7, HBD 2, PSA 92.37, QED 0.38
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C(C)C)c1
InChIKey: LFENFJYBQUTDBN-CXUHLZMHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.51, ALogP 6.63, HBA 4, HBD 0, PSA 55.84, QED 0.26
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(C(=O)c4cccs4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: KQYWIVYTUSETEA-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.57, ALogP 4.87, HBA 5, HBD 1, PSA 68.33, QED 0.49
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2[nH]ccc2c1
InChIKey: MVBQPHOIQWJEQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.49, ALogP 5.58, HBA 3, HBD 2, PSA 51.37, QED 0.47
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2[nH]cnc2c1
InChIKey: NJDZPWMNEMKDBB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.47, ALogP 4.98, HBA 4, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)C2CCCCC2)c1
InChIKey: HEMCUOLTSONVNP-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 489.61, ALogP 6.18, HBA 5, HBD 0, PSA 65.07, QED 0.34
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)=O)s3)cc2)C(=O)C2CCCCC2)c1
InChIKey: INTRIPPPEHAJLY-QGOAFFKASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.65, ALogP 6.92, HBA 5, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cccc2c1C1CNCC(C2)C1
InChIKey: QAOGJKYLKKJSNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): CCN(CC)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VIFPOIFCWMFERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): Oc1cccc2c1CC1CNCC2C1
InChIKey: WHWGPUNVTOQEIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): COc1ccc2c(c1O)CC1CNCC2C1
InChIKey: ZIFKLIOWIKMCIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 219.28, ALogP 1.65, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): CC1(N2CCCC(CNC(=O)c3ccc4ncccc4c3)C2)CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: UXBPEIIOVGWXKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand 
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.52, ALogP 6.04, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(Cl)cccc3Cl)cc2)C(=O)C2CCCCC2)c1
InChIKey: FGZFAKGBLLDGEW-XPWSMXQVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.51, ALogP 8.46, HBA 3, HBD 0, PSA 46.61, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QYAKOPWJZZFMIO-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.67, ALogP 2.71, HBA 5, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: BEOOWKDNVJKISL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 441.53, ALogP 5.08, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@H]1C(=O)NO
InChIKey: YSLNEVXKZVORTK-VGSWGCGISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.56, ALogP 2.47, HBA 7, HBD 3, PSA 129.06, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCNc1nsc2nccn12
InChIKey: OUUBDONEXJQYMD-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.51, ALogP 2.65, HBA 9, HBD 2, PSA 131.53, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)c1
InChIKey: ZVLNLMIPMOOORI-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.51, ALogP 2.65, HBA 9, HBD 2, PSA 131.53, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)ccc1Cl
InChIKey: DNIACSKOVXUBCP-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.99, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccccc2)C(=O)C2CCCCC2)c1
InChIKey: HHUYWGQKALMDQX-FOCLMDBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 4.99, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): COC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)c2ccc3ccccc3c2)c1
InChIKey: DUXWOMPIMQKRKO-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.52, ALogP 6.27, HBA 3, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C(C)C)c1
InChIKey: BEFPSRCAHSKGEV-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.57, ALogP 5.75, HBA 5, HBD 0, PSA 65.07, QED 0.29
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1
InChIKey: PVVKZFHISJARAP-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.56, ALogP 5.97, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): NNc1nc(NN)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XDTYVWBOJQFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.39, ALogP -1.26, HBA 10, HBD 6, PSA 186.96, QED 0.26
Compound (SMILES): Fc1ccc2c(c1F)CC1CNCC2C1
InChIKey: HYDLTSOVXCUHPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 209.24, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1ccccc1CC(=O)NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: SSLBLYODMSIXSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.5, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)NC(C)C)c1
InChIKey: YIASWVWHALQQJE-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 488.58, ALogP 5.68, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): Oc1ccc2c(c1)CC1CNCC2C1
InChIKey: UEUSVFILMLMQMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.64, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): FC(F)Oc1ccc2c(c1)CC1CNCC2C1
InChIKey: NUQOQQYEHCYTBU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.26, ALogP 2.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIKey: PONGUFKMSRZNKQ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 475.98, ALogP 3.32, HBA 4, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)cc21
InChIKey: JUQPSJKGBGGQOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.59, ALogP 3.8, HBA 8, HBD 2, PSA 107.83, QED 0.45
Compound (SMILES): N#Cc1ccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]2C3)cc1
InChIKey: BJNIDUIQWUGXOW-DGWZTRNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.44, ALogP 5.92, HBA 3, HBD 1, PSA 59.37, QED 0.56
Compound (SMILES): CCOc1ccc2c(c1)CC1CNCC2C1
InChIKey: FRPOHHKGFSZXFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 217.31, ALogP 2.33, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC(C)c1ccc2c(c1)CC1CNCC2C1
InChIKey: WOACWYIUZSUINZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 215.34, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1cccc(N(Cc2ccc(CCC(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: WNKDYAMTSGUETL-LSDHQDQOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.74, ALogP 7.43, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1
InChIKey: OSGNEERXKABAEG-YTEMWHBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.55, ALogP 6.37, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CPNHPERKWKQFHI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(Br)cc2)C(=O)C2CCCCC2)c1
InChIKey: CONQVBGTNLJASN-NTCAYCPXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.38, ALogP 5.75, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): CCOC(=O)COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1CN(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1
InChIKey: DKDJDOWSKVENGO-VQZJLROISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.73, ALogP 6.28, HBA 8, HBD 0, PSA 108.44, QED 0.16
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C(C)=O)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: DCFINZUHDRFDRF-KNTRCKAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.62, ALogP 6.86, HBA 4, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(CC4CCCCC4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: UDPITOQYHAURDW-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.61, ALogP 5.7, HBA 3, HBD 1, PSA 51.26, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): CN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: LBPUEESNXASXDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.44, ALogP 0.26, HBA 8, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(N)=O)c1
InChIKey: DLICFJVDLAKPLE-MRXNPFEDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 575.67, ALogP 1.54, HBA 9, HBD 7, PSA 224.1, QED 0.09
Compound (SMILES): CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: FRVGWEZFQVOKNZ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.54, ALogP 4.92, HBA 3, HBD 1, PSA 51.26, QED 0.65
Compound (SMILES): CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)Nc2ccncc2)c1
InChIKey: HLQIVSDFLBJBKY-HXUWFJFHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against Coagulation factor VIIa
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 652.76, ALogP 3.09, HBA 10, HBD 7, PSA 223, QED 0.06
Compound (SMILES): CCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: UNGMAHWVYMKIID-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.49, ALogP 4.14, HBA 3, HBD 1, PSA 51.26, QED 0.76
Compound (SMILES): CCCN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: QBBBSTBVBVUPNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): OC1(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)CC1
InChIKey: PDPQCPGHJKXMNA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.49, ALogP 4.59, HBA 3, HBD 2, PSA 52.15, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)cc1
InChIKey: ZXORTEVXPYNWIB-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Cc1cnccc1-c1cc(C2CCN(C)CC2)[nH]c1-c1ccc(F)cc1
InChIKey: RHIZJRZKYYCQKN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 349.45, ALogP 5, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: OMOISEIVOKVZLB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 477.99, ALogP 3.34, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): CCCCNc1nc(NCCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VHRZAWZQTHGYPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 393.52, ALogP 2.69, HBA 8, HBD 4, PSA 134.92, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC1CNCC2C1
InChIKey: NTFKOQBZSNCLLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: IQECKAWLOVAICS-FBEWSEFSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 497.61, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.19
Compound (SMILES): Nc1nc(N)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WMIGYDSTZUPOGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 309.36, ALogP -0.66, HBA 8, HBD 4, PSA 162.9, QED 0.56
Compound (SMILES): c1cncc(-c2ccc3c(c2)CC2CNCC3C2)c1
InChIKey: MMBSWSRTSFXQOO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 250.35, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C1CNCC(C2)C1
InChIKey: GZIFREAWIVCPFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: NWCZSBYBGHIZGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.48, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3cc(Cl)ccc3Cl)CC2)C1)c1ccc2ncccc2c1
InChIKey: QCVWQWXJPXRDNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47