lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: XNAPDPIGSPOUGO-OBGWFSINSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.58, ALogP 7.55, HBA 4, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): CC(C)Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: ZGKBTKDLBWSEFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.52, ALogP 1.81, HBA 8, HBD 4, PSA 134.92, QED 0.51
Compound (SMILES): OC1C=CC(NCc2ccc(-c3ccccc3)cc2)C(O)C1O
InChIKey: HBOGTVGMKJOXLA-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory concentration against Beta Glucosidase Caldocellum saccharolyticum
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.38, ALogP 1.46, HBA 4, HBD 4, PSA 72.72, QED 0.65
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)NCc2ccccc2)c1
InChIKey: DVABODNQDLCUDU-LKRWSQIDSA-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 526.63, ALogP 6.14, HBA 5, HBD 1, PSA 84.94, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: VOPZUEGYBUVNRC-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 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.45, ALogP 6.24, HBA 6, HBD 2, PSA 106.66, QED 0.28
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1
InChIKey: OPHKHUCQAYSHKT-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.58, ALogP 5.74, HBA 6, HBD 2, PSA 106.66, QED 0.31
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: FVYSXFUNKAIEAQ-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.54, ALogP 4.81, HBA 7, HBD 2, PSA 94.84, QED 0.37
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCCCCCCNc1nsc2nccn12
InChIKey: SHCHYVBWWCFVCO-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.54, ALogP 3.05, HBA 7, HBD 2, PSA 88.39, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1
InChIKey: XWNIGYVLQLWABJ-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.54, ALogP 3.05, HBA 7, HBD 2, PSA 88.39, QED 0.52
Compound (SMILES): CC(=O)NCc1cccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c1
InChIKey: DZXOBHQYCCRRCJ-HSZRJFAPSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: CGGYRECKAHVGKU-WUFINQPMSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 521.68, ALogP 3.12, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)O)s2)s1
InChIKey: YXYLSGIDXPMVNW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 488.59, ALogP 6.27, HBA 6, HBD 2, PSA 100.38, QED 0.25
Compound (SMILES): COC(=O)/C=C/c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: WZLJKELPYOPUKK-ZHACJKMWSA-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 287.36, ALogP 3.39, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)/C=C/c1cccc(N(C)C(=O)C2CCCCC2)c1
InChIKey: BTJTXOUEHPJEEE-VAWYXSNFSA-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 301.39, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C2CCCCC2)c1
InChIKey: AGGKALQQMSSYHV-LVZFUZTISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 513.63, ALogP 6.67, HBA 5, HBD 0, PSA 65.07, QED 0.24
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2cccc(OC)c2)C(=O)C2CCCCC2)c1
InChIKey: FTJMBQKSVJZPBR-CCEZHUSRSA-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 407.51, ALogP 4.99, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)s3)cc2)C(=O)C2CCCCC2)c1
InChIKey: QRRSEVOOTPFZBA-NBVRZTHBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.64, ALogP 7.02, HBA 4, HBD 0, PSA 46.61, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIKey: KKVSVXVHHIOCHW-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VODDDBVZPRKIFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): CCCN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: LRENUDMAQGTQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 393.52, ALogP 1.96, HBA 8, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): O=c1oc2ccc3c(c2o1)CC1CNCC3C1
InChIKey: DXXNAIKGDBZSSY-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 231.25, ALogP 1.64, HBA 4, HBD 1, PSA 55.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COC/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC)c2)cc1
InChIKey: GVUYXZBBEHNZTP-UUPYSRSKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.58, ALogP 5.65, HBA 4, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): CCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: ZYVNXFROKYILRQ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.52, ALogP 4.53, HBA 3, HBD 1, PSA 51.26, QED 0.71
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-PGTSUSQTSA-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIKey: WJPYSLNVRNBWAJ-BSRJHKFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.55, ALogP 2.53, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: XIRXPGXOBQGWNW-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 336.41, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)ncn3C)cc21
InChIKey: NWOPZHDVTFLNFA-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.48, ALogP 3.41, HBA 7, HBD 1, PSA 95.8, QED 0.55
Compound (SMILES): N#Cc1ccccc1[C@]12CC[C@@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)[C@H]1C2
InChIKey: ZXXLRCVKQUILPH-JKWAAVNQSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.54, ALogP 4.74, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1
InChIKey: FANWNPWSPCGQPB-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc3cc(C4(C)C(=O)NC(=O)NC4=O)ccc3c2)c2ccccc2n1
InChIKey: HYJDMXKMWHHPTM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.47, ALogP 3.9, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CS(=O)(=O)n1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: SKUBTQNROZSYDK-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.53, ALogP 2.93, HBA 5, HBD 1, PSA 85.4, QED 0.72
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)NC(C)C)c1
InChIKey: SLGUAIKFXOGAQV-NTCAYCPXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.98, ALogP 6.32, HBA 3, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): NNc1nc(NN)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FSDJLAZOUWTWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 325.36, ALogP -1.3, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: BAGJAZBXNDNTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 597.66, ALogP 1.16, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)cnc(C)c3O)n2)c1O
InChIKey: GSFHDNWJBAEUMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 611.68, ALogP 1.2, HBA 14, HBD 8, PSA 241.62, QED 0.11
Compound (SMILES): CCOC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: GEHZBKOLYZBZKG-UMURFKQXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.68, ALogP 7.2, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: CBVRBMAFUFAJGF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.6, ALogP 4.36, HBA 5, HBD 1, PSA 85.4, QED 0.47
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2ccccc12
InChIKey: HWKKZBCQXGBFOY-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.51, ALogP 6.25, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: QFQVLHOXSAWMLL-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 404.53, ALogP 4.77, HBA 3, HBD 1, PSA 35.16, QED 0.67
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(S(C)(=O)=O)cc3)[nH]2)CC1
InChIKey: IHLVKLUYJAULJS-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.53, ALogP 3.96, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(=O)NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIKey: HDSDHCQNIZSACY-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.01, ALogP 3.5, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: CUNQKCACGATRIH-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 337.4, ALogP 4.35, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCCNc1nc(NCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QTLGZLOQBCFENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.52, ALogP 1.82, HBA 8, HBD 4, PSA 134.92, QED 0.45
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CC1CNCC2C1
InChIKey: QSGXLBLODQIGSD-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 231.34, ALogP 2.16, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): NC(=O)COc1ccc2c(c1)CC1CNCC2C1
InChIKey: PBCHRHOZYJERLA-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 246.31, ALogP 0.8, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(C)=O)C(=O)C2CCCCC2)c1
InChIKey: OZBPCJJAKAVSMQ-GTLAIDDRSA-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 561.68, ALogP 6.27, HBA 7, HBD 0, PSA 99.21, QED 0.2
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(=O)c2ccccc2)C(=O)C2CCCCC2)c1
InChIKey: PTNYXXAIWKYBBC-WDAKLKSISA-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 623.75, ALogP 7.56, HBA 7, HBD 0, PSA 99.21, QED 0.13
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OS(C)(=O)=O)C(=O)C2CCCCC2)c1
InChIKey: KFPYTHWYANWZGY-GTLAIDDRSA-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 597.73, ALogP 5.68, HBA 8, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VIJGBSAWWJKQHY-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.51, ALogP 1.59, HBA 7, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: UOODLUFDPIXJIH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.35, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: OMCXNNLRKQYPQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 337.41, ALogP 0.39, HBA 8, HBD 2, PSA 117.34, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: ZHCSUKRMPQMZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.85, ALogP 0.71, HBA 8, HBD 4, PSA 160.19, QED 0.47
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1
InChIKey: CGQOZPVLKVIFSO-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 477.05, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: RYEHXLUDEIKTCK-OUONPEQCSA-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 537.66, ALogP 6.74, HBA 5, HBD 0, PSA 72.91, QED 0.21
Compound (SMILES): O=C(NCC1CCCN(C2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIKey: YCGKTGCKPZIUKH-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.52, ALogP 5.69, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CCCNc1nc(NCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FBAJDCGFKVNCEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.49
Compound (SMILES): CCCN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: YIOKLEKAQKTUKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): O=C1NCc2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: GMSWOSYARKHCHX-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): Cc1cccc2c(=O)oc(-c3ccccc3Cl)nc12
InChIKey: MOCSZHZXZSPFMB-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 271.7, ALogP 3.82, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)CC1
InChIKey: TWUBYHAQGSIDKR-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.47, ALogP 4.82, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CN1CCC(c2cc(-c3cccnc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VNYKDJRMMUJRJO-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QLNACVPURHNJCY-XWQVQCDNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.58, ALogP 2.6, HBA 6, HBD 1, PSA 108.89, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: GCNXTWSMEIQHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.47, ALogP 3.85, HBA 8, HBD 2, PSA 129.32, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1
InChIKey: FQVAPXGJGPIMCP-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.56, ALogP 6.31, HBA 3, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): Nc1nc(N)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UIXGEOKZLBOUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.33, ALogP -0.7, HBA 8, HBD 4, PSA 162.9, QED 0.57
Compound (SMILES): Nc1cccc(-c2ccc3c(c2)CC2CNCC3C2)c1
InChIKey: JXUOGNYGSQXVNI-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 264.37, ALogP 3.19, HBA 2, HBD 2, PSA 38.05, QED 0.78
Compound (SMILES): CC(=O)NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: WUZUVCAFDHJUGI-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 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.38, ALogP 3.81, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: MEIGEHDAKMKIFG-PXLXIMEGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 509.69, ALogP 7.95, HBA 3, HBD 0, PSA 46.61, QED 0.24
Compound (SMILES): CC(=O)c1ccc(N2CCN(C3(c4ccc(OCc5cc(C)nc6ccccc56)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: JXUDAYOKNXBKHH-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 577.64, ALogP 3.71, HBA 8, HBD 2, PSA 120.94, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NPIWTBAYANSBHN-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 543.62, ALogP 2.87, HBA 7, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1
InChIKey: XFLUKKSJABUFLT-YXLFCKQPSA-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 447.53, ALogP 5.08, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: APYBDLRDIDVHIU-XDHOZWIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.58, ALogP 7.55, HBA 4, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): Cc1cnsc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MPWKVKMEMCVIDI-DYVFJYSZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.56, ALogP 1.69, HBA 8, HBD 3, PSA 129.06, QED 0.45
Compound (SMILES): NCCCCCCNc1nsc2nccn12
InChIKey: LFQZVAJZFDJDEG-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.35, ALogP 1.72, HBA 6, HBD 2, PSA 68.24, QED 0.72
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)c(Br)c3)[nH]2)CC1
InChIKey: GBPDIMYYUIYXQU-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 414.32, ALogP 5.45, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccnc2ccccc12
InChIKey: KBCNGWODBYJUSG-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PHDVMNGQRDXRTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.57, ALogP 2.6, HBA 8, HBD 4, PSA 134.92, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)C1CCCCC1
InChIKey: WILUNEYZEWUFIC-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.5, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIKey: ITZBNMYCADUWJP-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C2C3C2(Cl)Cl)C(=O)c2ccccc2)c1
InChIKey: JNKPMCDJWAJRQX-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 566.48, ALogP 6.79, HBA 5, HBD 0, PSA 65.07, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HEICZDBUMBAABJ-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 537.6, ALogP 1.26, HBA 8, HBD 2, PSA 138.01, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MUEJBYPIDLKGKN-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.62, ALogP 3.24, HBA 8, HBD 2, PSA 130.17, QED 0.46
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12
InChIKey: NTYIYSAWDMYZJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.41, ALogP 4.08, HBA 8, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1
InChIKey: AGKWUSSOLCJWPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.82, HBA 6, HBD 2, PSA 86.36, QED 0.46
Compound (SMILES): CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: FLYRXCNXLCRKKO-LEWJYISDSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.56, ALogP 1.87, HBA 5, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): N#Cc1cccc([C@H]2CC[C@@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIKey: WVKGDXFNLLPPQP-WTIAFYNJSA-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.56, ALogP 5.34, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccsc3)[nH]2)CC1
InChIKey: VIBIIOBZIIQNRT-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.47, ALogP 4.61, HBA 3, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccoc3)[nH]2)CC1
InChIKey: DBIPZSCYPGCQLV-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.4, ALogP 4.15, HBA 3, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): Cc1cn(Cc2ccc(CCCCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: JAEFDWNQYNAJNM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 330.38, ALogP 2.08, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1
InChIKey: NSXWXRWMWCJXJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 525.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.58, ALogP 2.91, HBA 7, HBD 2, PSA 95.59, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)[nH]c4cc(-c5ccccc5)[nH]c4c3=O)CC2)cc1
InChIKey: ZKPMOYKVGPZQTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): COc1cc(SCCc2ccccc2)c(OC)cc1CC(C)N
InChIKey: DLCYMWYHXKNVOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.48, ALogP 3.93, HBA 4, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CCC(N)Cc1cc(OC)c(SC)cc1OC
InChIKey: QHDXWWJHBCJTDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 255.38, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1
InChIKey: CMHSDVJFHORNCL-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.51, ALogP 2.65, HBA 9, HBD 2, PSA 131.53, QED 0.27
Compound (SMILES): CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: FQMPOKLBBPVUIX-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 349.45, ALogP 5.08, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): CN(C(=O)Cc1ccccc1CNS(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PFHDARYVMUYSDL-JOCHJYFZSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(CCCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RBRBCXNJRWVVGC-BJKOFHAPSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.64, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: MXRZMCQXMYYJTF-LZYBPNLTSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.86, ALogP 5.31, HBA 6, HBD 2, PSA 136.93, QED 0.56
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21
InChIKey: YOVRRAIKWUSKHH-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: MWDCIUYVUQDVQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.36
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(CC)C(=O)O
InChIKey: JJPUBDOPZUUOMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.4, ALogP 5.38, HBA 4, HBD 1, PSA 72.56, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)O
InChIKey: AMJNHPNJKQXGKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.43, ALogP 4.43, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: DRPKQYAJUXMOND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.36, ALogP 3.05, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1cn(Cc2ccc(CCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: TYIOMEAAOWXKBF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.3, ALogP 0.91, HBA 4, HBD 2, PSA 92.16, QED 0.86
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FMDAKEXJKXHJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen activated protein kinase (MAPK2/erk2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNDSKWSXUGROBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.6, ALogP 3.66, HBA 10, HBD 1, PSA 111.47, QED 0.4
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1cccc(F)c1
InChIKey: LRAUMLMIFJKEDF-UNOMPAQXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.27, ALogP 5.24, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: WUOCQJDBLLNLPF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.35, ALogP 2.45, HBA 4, HBD 1, PSA 89.31, QED 0.45
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3cccc(Br)c3)cc2)[C@H]1C(=O)NO
InChIKey: YHIUMXFFZGJNGE-APWZRJJASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: BFGGBMLQRBHNKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.31
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2c(F)cccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: NMNNDISCDSODGD-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.27, ALogP 5.24, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-SCSAIBSYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46