lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: GRTNSMJZOUBADB-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.84, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FSOFHLFLALDBIC-VMMSNCAXSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 4.2, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: CZSNUKITORTJBZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.48, ALogP 3.4, HBA 5, HBD 2, PSA 100.93, QED 0.83
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: DLWWAEZPTACWPK-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.71, ALogP 5.05, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: ULGBSRGDBHJMRG-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.73, ALogP 4.88, HBA 7, HBD 3, PSA 101.94, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ncc(Br)s1
InChIKey: XOUHCSDCASEPBI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VRHXEPNJEQXSSS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 396.68, ALogP 3.07, HBA 5, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)F)c1
InChIKey: CSQRTNQHFALVNU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.24, ALogP 3.02, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: VJVHUPIOHBGTKO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.23, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.75
Compound (SMILES): CC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: AWYTUEYYWYQHLN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 404.31, ALogP 3.54, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: ADIMXNMWUQPSQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.25, ALogP 2, HBA 6, HBD 3, PSA 114.18, QED 0.71
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: GSYUMLARWMDMOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.35, ALogP 1.35, HBA 6, HBD 2, PSA 87.16, QED 0.76
Compound (SMILES): c1cc2ccc(-c3nc(N4CCOCC4)c4nc[nH]c4n3)cc2[nH]1
InChIKey: LYJKHCYTQHFQLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.36, ALogP 2.34, HBA 5, HBD 2, PSA 82.72, QED 0.59
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIKey: DSNDRFNBUJSXEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.54, ALogP 4.63, HBA 3, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: RQESDRFAXQLNBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.46, ALogP 2.81, HBA 4, HBD 3, PSA 89.94, QED 0.59
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: ZNNJFEULXHWOFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIKey: WUPWZRMJIIYLMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.57, ALogP 3.27, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1
InChIKey: AVZGSICCQIZYHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 556.67, ALogP 3.1, HBA 11, HBD 1, PSA 104.9, QED 0.38
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cncc(Cl)c5)CC4)c3n2)c1
InChIKey: FCTIIYYWTWBECW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Cc1nn(S(=O)(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: ZMMBHROVKDGNDE-HVMBIVEYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): Cc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: WTJVTHPFXIYQHY-RDTXWAMCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.76, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: GKIQQXJIBCSBLZ-MLGOLLRUSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 4.1, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FZOFYAKHPAXACJ-NQBQSDHDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 5.51, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UOYDCILPIGSOCH-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 4.26, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1
InChIKey: AIOWJRXDKURKOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.92, ALogP 4.85, HBA 5, HBD 1, PSA 99.35, QED 0.47
Compound (SMILES): CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
InChIKey: NUXUEZJTLCTLKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 466.38, ALogP 4.65, HBA 5, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1
InChIKey: MGILTQRFNXGDIM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): COc1nc(-c2ccc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cs1
InChIKey: VBEKOCDGOZPIRV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LGWYGKDXWKKKBD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 402.7, ALogP 3.13, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
InChIKey: KCDHTUJNBLJXDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 481.6, ALogP 3.89, HBA 6, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): COc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: CSJISBZQKAOPMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 412.31, ALogP 2.79, HBA 7, HBD 2, PSA 97.39, QED 0.81
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2[nH]1
InChIKey: HWVQDXXMHUAOHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.33, ALogP 1.59, HBA 7, HBD 1, PSA 85.39, QED 0.77
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccsc3)nc2[nH]1
InChIKey: SQTGJTBXJLFTBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HBKAYDPFQWXZQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: MPWYHMZQNZPQHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.57, ALogP 4.32, HBA 4, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: SDTOSYQWYBTBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.46, ALogP 3.47, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: AZMYNGIYMRISBA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: BQOUGDGGUWVLTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.84, ALogP 3.96, HBA 5, HBD 0, PSA 37.19, QED 0.66
Compound (SMILES): Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: IXXZGBOSQDVMTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 2.34, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3F)CC2)nc2ccccc21
InChIKey: HBKFRQKTXQIBDE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in HEK293 cells co-expressing Gqo5 G-protein by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.85, ALogP 3.69, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: HMTVAZYSTOCXKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: KGAWYOXARZIJOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.49, ALogP 3.51, HBA 6, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21
InChIKey: OBGKLELCXBROAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 3.31, HBA 5, HBD 0, PSA 37.19, QED 0.7
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.81, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.81, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WOBGBOUAUABUFZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 444.58, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): CN(c1ccccc1N(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: NYSLDYMJIAEKCJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 416.52, ALogP 3.34, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WLHVFPKZYDQKGS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 496.65, ALogP 5.07, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: UTMGKNMZQPMXMU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 442.56, ALogP 3.71, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: LCBYKMOZFZMSHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 328.35, ALogP 0.9, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: ZKXQFVKBIGIGQH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 518.66, ALogP 5.41, HBA 4, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCc3ccccc32)cc1
InChIKey: TUVRNXIVUMAXDC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 406.51, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3cccc(OC)c3)c2)c1
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)c2ccsc2)cc1
InChIKey: UCDRKLUVICISKI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 371.48, ALogP 4.11, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: SBQJVYBXGXVGTI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 399.9, ALogP 4.7, HBA 3, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccccc2)cc1
InChIKey: UEBMXMMHNIKHMW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 444.35, ALogP 4.81, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: MYJJKCNSCDQVQH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 303.38, ALogP 3.02, HBA 3, HBD 0, PSA 54.45, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: PHVWYDDIUNHCKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.38, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: BESWQYUOFDGBAT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9765 nM (pChEMBL 5.010000228881836)
Descriptors: MW 316.36, ALogP 4.17, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: NVUJDKDVOZVALT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.45, ALogP 4.37, HBA 7, HBD 0, PSA 64.03, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: SPBGRXOPAXZSER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.35, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: HRSJEMJKLHWGLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.35, ALogP 5.11, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3)CC2)nc2ccccc21
InChIKey: JSJOIAGWCLDVRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.42, ALogP 3.95, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: RARDZQWGAVAIAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: DGWBQMLESHGUBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIKey: VFHXPWOCQCSEPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: BJSFTYZWWXFKSH-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: RCRPFFUFPBVPHF-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: FULBTJANHDAKTA-SFHVURJKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: ZUFPYCGWUXYDBH-SFHVURJKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cn1c(CN2CCC(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: VMVIBHPQZUBRKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: ZDOBRSDAKYWSHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3nsc4ccccc34)CC2)nc2ccccc21
InChIKey: HYGJPVUOYCSNGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: OTTSZTXIWXPOIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells co-expressing G0 by [35S]GTPgammaS binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.86, ALogP 5.02, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: KFUFYKHPONJLKZ-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIKey: HPJSNEQIUZAEBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-USJMABIRSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1388.59
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1C2
InChIKey: IXKSTMMYYGJGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): COc1cc2c(c(OC)c1)-c1[nH]c3ccccc3c1C2
InChIKey: MMBFXDAGMDPGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 4852 nM (pChEMBL 5.309999942779541)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1cc2c(cc1C3)OCO2
InChIKey: YUOJWSJWXUSNJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 5341 nM (pChEMBL 5.269999980926514)
Descriptors: MW 249.27, ALogP 3.47, HBA 2, HBD 1, PSA 34.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIKey: MOQBNQNUPNPLCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: ALJHDNNRZIJMJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Fc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: JWTKADSGXREMMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.25, ALogP 3.88, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DIOOREPVPOCQKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)o1
InChIKey: LJKPWPQGCKKQKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DWCZEZXJZXJTHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: WTKJHEZXNWTPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 239.71, ALogP 4.39, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: MZWALFBOTNMRTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZGTHJDQZGGIPLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): Brc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: UDCPKOZAKWHAJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 284.16, ALogP 4.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): Oc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: IMGWVISYLAOZSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: AECQYBVEPFXPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: WCRYRBRNFCXTTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): c1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: BMGLVVNENOOPFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 205.26, ALogP 3.74, HBA 0, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: PGXKTNKPMOJOOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1cccc2c1-c1[nH]c3ccccc3c1C2
InChIKey: NBGIRTVZPOCBPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1O)Cc1c-2[nH]c2ccccc12
InChIKey: RQSKTJRARCWUOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41