lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: OILMYNCOJBGIHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.31, ALogP 4.41, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: JDTXXJRWRQWNSQ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.58, ALogP 5.65, HBA 7, HBD 3, PSA 131.49, QED 0.24
Compound (SMILES): CCNC(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LRBNYCDMNJELGI-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.56, ALogP 5.3, HBA 7, HBD 4, PSA 140.28, QED 0.23
Compound (SMILES): CC(CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1)N(C)C
InChIKey: HFPGCDPLKGDCOD-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.56, ALogP 5.26, HBA 7, HBD 3, PSA 131.49, QED 0.28
Compound (SMILES): CCN(CC)C(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ZFZOJMJOOSZWMT-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.61, ALogP 6.04, HBA 7, HBD 3, PSA 131.49, QED 0.22
Compound (SMILES): CCNC(CC)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LQGKAOHALGAYHK-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.58, ALogP 5.69, HBA 7, HBD 4, PSA 140.28, QED 0.2
Compound (SMILES): CCC(CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1)N(CC)CC
InChIKey: BXTVJJPJKSYGAH-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 569.64, ALogP 6.43, HBA 7, HBD 3, PSA 131.49, QED 0.19
Compound (SMILES): COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1
InChIKey: QQRYJPQWFTYNDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.59, ALogP 5.05, HBA 9, HBD 1, PSA 98.48, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1sccc12
InChIKey: DMCNNDMJINSLEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 509.92, ALogP 5.59, HBA 8, HBD 1, PSA 89.25, QED 0.34
Compound (SMILES): CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O.Cl
InChIKey: XREAGLQQNGPQLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.65, ALogP 4.84, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1
InChIKey: KWQKEQHPAGJGHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.95, ALogP 4.88, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(Nc1ccc(F)cc1)c1sccc12
InChIKey: QETKGWJBQSIGFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.92, ALogP 4.71, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)c1
InChIKey: KRYVKLITIYQYRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 469.98, ALogP 5.19, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: YYZIJPYEPLZBDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.95, ALogP 4.58, HBA 9, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1C
InChIKey: KWSRBKUWEMKUOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.98, ALogP 5.19, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1
InChIKey: NMALPWQTHXMOIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)cc1C
InChIKey: MCWZERHEECVMKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)c1
InChIKey: DLUVDXIJUNWRKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465.56, ALogP 4.54, HBA 9, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
InChIKey: WIGGVNIABVHHCS-QJAXDWLUSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): Nc1ccc(/C=C/c2cc(N)cc(N)c2)cc1
InChIKey: QRFAISVLMWANDO-OWOJBTEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 225.29, ALogP 2.6, HBA 3, HBD 3, PSA 78.06, QED 0.54
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccsc12
InChIKey: RVIPCNMYQGIUDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.52, ALogP 2.85, HBA 9, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC/C=C/C(=O)OC)C1=O
InChIKey: BQBDSIQQCULIEV-RCJYHZQCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 2.61, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IPRYOVAALHXMID-AFAPPVNZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 546.62, ALogP 3.14, HBA 7, HBD 2, PSA 126.4, QED 0.37
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)N=C(c2ccccc2)c2ccccc21
InChIKey: YCXHYWRDMLPORG-ONMBADGRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.7, ALogP 3.78, HBA 7, HBD 2, PSA 126.4, QED 0.33
Compound (SMILES): COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: MWWJVCKMVKBUFV-CMSSCCRCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 699.13, ALogP 6.42, HBA 7, HBD 2, PSA 126.4, QED 0.18
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLRYZOGPSPNUJU-GGXQVSFTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 677.46, ALogP 5.66, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): CC(C)NC(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LBZXIMVHSCCDBC-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 541.58, ALogP 5.69, HBA 7, HBD 4, PSA 140.28, QED 0.21
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C[C@@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: RSYNYLIYCFUNTG-IBGZPJMESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.54, ALogP 5.06, HBA 7, HBD 4, PSA 140.28, QED 0.26
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: RSYNYLIYCFUNTG-LJQANCHMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.54, ALogP 5.06, HBA 7, HBD 4, PSA 140.28, QED 0.26
Compound (SMILES): C/C=C/CN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: HJHPKGABHQBAEK-FXRZFVDSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.63, ALogP 4.76, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC#CCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: RVVCNHFPACHERO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 473.62, ALogP 4.21, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CN1CCC[C@H]1CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LZGZYNBMJGXMSV-NRFANRHFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.57, ALogP 5.4, HBA 7, HBD 3, PSA 131.49, QED 0.29
Compound (SMILES): CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: CMSQROXDXWDJRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.67, ALogP 5.39, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): CCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: YMYCGWBOOLZLNU-SNYZSRNZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.68, ALogP 5.38, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CCCCN1C(=O)C(CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MJJSJKSKZNPIIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.62, ALogP 4.74, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CCCCN1C(=O)C(CC2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: VBQZJQDFCYXMQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 503.69, ALogP 5.52, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIKey: NCBXZVLOVKDCMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 56.33, QED 0.78
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12
InChIKey: JIODGUURCXVIDC-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.37, ALogP 1.84, HBA 3, HBD 2, PSA 56.33, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: VCEFQCQJNOCBCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.95, ALogP 4.18, HBA 8, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIKey: HKNSYAPUOMHZDE-RCJATNNHSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.49, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHHNSSGZEIVGMS-QHCPKHFHSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15528
Assay: Inhibition of human CYP27B1
Measurement: IC50 = 616.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.9, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CC3CCCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: KJPTXMKHKFOSHC-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.57, ALogP 5.45, HBA 7, HBD 4, PSA 140.28, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1.Cl
InChIKey: GQMXYVVSNDVDBX-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.53, ALogP 4.27, HBA 7, HBD 3, PSA 131.49, QED 0.32
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: QJBMUFWUQHPPBB-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.45, ALogP 3.87, HBA 7, HBD 4, PSA 154.27, QED 0.33
Compound (SMILES): CNCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ZRGNHLVJDQJHPA-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 485.48, ALogP 4.14, HBA 7, HBD 4, PSA 140.28, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: AQCSYEQEMDPBSA-JOCHJYFZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.51, ALogP 4.67, HBA 7, HBD 4, PSA 140.28, QED 0.29
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: HYCGCNWUUVRFCO-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.5, ALogP 4.48, HBA 7, HBD 3, PSA 131.49, QED 0.34
Compound (SMILES): COCC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(C)C1=O.Cl
InChIKey: UOCBPEIDCSDVTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.51, ALogP 2.42, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CCNC(CC)C(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: AVCJOCSUKBWQLN-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.56, ALogP 5.3, HBA 7, HBD 4, PSA 140.28, QED 0.23
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CN3CCCCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: BUCTUHCCKBUAHS-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.57, ALogP 5.4, HBA 7, HBD 3, PSA 131.49, QED 0.29
Compound (SMILES): CCN1CCC(c2nn(C)c3[nH]c(=O)c4ccccc4c23)CC1
InChIKey: BHBMWGCVSKOSHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.4, ALogP 2.61, HBA 4, HBD 1, PSA 53.92, QED 0.79
Compound (SMILES): CCc1cc2cc(C(CCN3CCCCC3)Cc3ccc4c(c3)OCCO4)ccc2[nH]c1=O
InChIKey: OUKAFGPUQWPFJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 9.204 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.59, ALogP 5.06, HBA 4, HBD 1, PSA 54.56, QED 0.55
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Cl)C3)c12
InChIKey: ORWBSTVTJQRZPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.77, ALogP 1.12, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)C(F)(F)F)C3)c12
InChIKey: MOLLNMWNTIXBJK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 342.32, ALogP 0.85, HBA 5, HBD 3, PSA 99.93, QED 0.77
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCCc2ccccc2)c2sccc23)c1
InChIKey: KZMSVIODTXKTOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 477.62, ALogP 4.83, HBA 8, HBD 1, PSA 89.25, QED 0.34
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1cc2ccccc2o1
InChIKey: IIVYMYBROOALQO-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.38, ALogP 3.65, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)NCC(c3ccccc3)n3ccnc3)oc2c1
InChIKey: RGTDKGMZVYPMQY-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.4, ALogP 3.66, HBA 5, HBD 1, PSA 69.29, QED 0.57
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: POHISOOOOXJVGV-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.37, ALogP 3.56, HBA 6, HBD 1, PSA 103.2, QED 0.41
Compound (SMILES): O=C(NCC(c1ccc(F)cc1)n1ccnc1)c1cc2ccccc2o1
InChIKey: CNWPTKQRIRDBPW-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.37, ALogP 3.79, HBA 4, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): O=C(NCC(c1ccc(Cl)cc1)n1ccnc1)c1cc2ccccc2o1
InChIKey: RVPUKSFQKZNXOL-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 365.82, ALogP 4.3, HBA 4, HBD 1, PSA 60.06, QED 0.57
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(Br)cc1
InChIKey: XZHBGIXXJLSHPH-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.25, ALogP 3.67, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(Cc2ccccc2)cc1
InChIKey: JEOYVBVVIJCTNC-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 381.48, ALogP 4.49, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: UYGVYXOUEMQEKH-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.55, ALogP 4.98, HBA 7, HBD 2, PSA 105.63, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Oc4ccccc4)C3)c12
InChIKey: NRQNWBSCBCFFDZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.43, ALogP 1.96, HBA 6, HBD 3, PSA 109.16, QED 0.65
Compound (SMILES): CC(=O)NCC1(N)CCN(c2ncnc3[nH]cc(C)c23)C1
InChIKey: JHGYMHRYBDBXOU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.36, ALogP 0.31, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccccc4)C3)c12
InChIKey: PYXFRCFRRKACDH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.43, ALogP 1.6, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: YRKJFINZSLAPHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.51, ALogP 3.69, HBA 5, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: AKPHYUFLAWJLFA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 251.21, ALogP 4.22, HBA 1, HBD 1, PSA 25.02, QED 0.69
Compound (SMILES): O=c1[nH]c(NCCN2CCN(c3n[nH]c4ccccc34)CC2)nc2ccccc12
InChIKey: DIQNAUFAGHULAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 9.931 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 2.03, HBA 6, HBD 3, PSA 92.94, QED 0.48
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIBVZVMKYAKPQY-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells using [3H-1-beta]calcitriol after 60 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: QANWINGSPSSLTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.51, ALogP 3.39, HBA 6, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1)C(F)(F)F
InChIKey: LPIMMTVSTRQEMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.5, ALogP 3.25, HBA 6, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(F)(F)F
InChIKey: ZHCZMQFTDTVWLU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.48, ALogP 4.4, HBA 5, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2sccc23)cc1C
InChIKey: MMLHZCHYOIQDIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.52, ALogP 3.61, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccccc4F)C3)c12
InChIKey: NDFULCZYGKCLLZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4cccc(F)c4)C3)c12
InChIKey: VCIBCCHKEUKULK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: VOALQSCHGCHZEL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of human CBS Y308A mutant assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): COC(=O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
InChIKey: KJXHYBWPKVGFJG-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.39, ALogP 0.32, HBA 8, HBD 4, PSA 125.68, QED 0.54
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(N)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FVVZGHAJQOKULY-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.5, ALogP 5.11, HBA 8, HBD 2, PSA 116.54, QED 0.33
Compound (SMILES): COc1ccc(CCc2ccc(N)cc2)cc1OC
InChIKey: MEJNYOQOZUXCOG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.33, ALogP 3.07, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): O=C(O)C(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)c1ccccc1
InChIKey: VHUIDJVKELHGQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 486.59, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.21
Compound (SMILES): CCCCC(Sc1nc(OCCCCc2ccccc2)cc(OCCCCc2ccccc2)n1)C(=O)O
InChIKey: WIHMGIAQEOABFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.71, ALogP 7.02, HBA 6, HBD 1, PSA 81.54, QED 0.11
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)[nH]1
InChIKey: KXTYCYFHUXYZOR-WKILWMFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.41, ALogP 3.29, HBA 4, HBD 4, PSA 93.8, QED 0.57
Compound (SMILES): CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(=O)O
InChIKey: SJXBBPZLCKFUGZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)C(=O)O
InChIKey: JMSYHMKFDMLGNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.55, ALogP 5.37, HBA 6, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): Cc1cc2c(cc1C)CC(CCN(C)C)(c1ccc3ccccc3c1)OC2.Cl
InChIKey: RSZUMIDUHZZLMA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.51, ALogP 5.38, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)N1C.Cl
InChIKey: RAJCGVPJZCCSNO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.87, ALogP 3.82, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cccc2c1CC(CCN(C)C)(c1ccc(Cl)cc1)N(C)C2=O.Cl
InChIKey: NSHBUJANBRWXMX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 372.9, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC(C)N1C(=O)c2ccccc2CC1(CCN(C)C)c1ccc(Cl)cc1.Cl
InChIKey: SHVKIROJXUGJMA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.92, ALogP 4.59, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]ccc2-c2ccc(C(=O)O)s2)cc1
InChIKey: UPCRMUKTOSKWMG-UYRXBGFRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 500.54, ALogP 5.59, HBA 5, HBD 5, PSA 132.55, QED 0.22
Compound (SMILES): CN(C)c1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: YNGSTYODGGYXSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.31, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCC[N+](C)(C)C)C(C)(C)C)C(=O)O.[Cl-]
InChIKey: DTAHXYZYSFSODV-QUWQNPMZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at rat NTR1 expressed in LTK cells assessed as calcium mobilization
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 817.07, ALogP 1.43, HBA 8, HBD 9, PSA 256.14, QED 0.04
Compound (SMILES): CSc1nc(NCC2CCCCC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: KPBUHTOQTGBQTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.57, ALogP 5.18, HBA 6, HBD 2, PSA 75.11, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-]
InChIKey: FHYGFHQBXJYJHC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.89, ALogP 5.23, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIKey: BRDBEERUXFPTMZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: LZGMTRHJVPZBFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.48, ALogP 2.97, HBA 5, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): O.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: OFUMQWOJBVNKLR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc(Nc3cccc4c3CC(O)CC4)o2)cc1
InChIKey: GAUQEWLQXSLJGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.39, ALogP 3.94, HBA 5, HBD 2, PSA 67.52, QED 0.76
Compound (SMILES): OC1CCc2cccc(Nc3ncc(-c4ccc(N5CCCC5)cc4)o3)c2C1
InChIKey: ORCYDOBFEGCYAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 4.54, HBA 5, HBD 2, PSA 61.53, QED 0.7
Compound (SMILES): OC1CCc2cccc(Nc3ncc(Cc4ccccc4)o3)c2C1
InChIKey: HDMUIAYBSFLZGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 320.39, ALogP 3.86, HBA 4, HBD 2, PSA 58.29, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIKey: NJNBOILPWXEYGR-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1Cl
InChIKey: UEQVVKSOVWSICC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 24150 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.66, ALogP 5.34, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1
InChIKey: WFTQBZVNGVFVSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 28690 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.22, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)c1
InChIKey: AUUDLJVRYOAHGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 25470 nM (pChEMBL 4.590000152587891)
Descriptors: MW 393.27, ALogP 4.71, HBA 4, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(F)cc1
InChIKey: IKAISWCNBSSXHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 310.37, ALogP 4.14, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): COc1ccc2c(c1C)CC(CCN(C)C)(c1ccc(Cl)cc1)OC2=O.O=C(O)C(=O)O
InChIKey: JLWVLGIJKQNKGE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 373.88, ALogP 4.22, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CN(C)CCC1(c2ccc(Br)cc2)Cc2ccccc2C(=O)O1.Cl
InChIKey: AOQJDDAQAZWUAS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 374.28, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1
InChIKey: VUUHLMLZEAWBLL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.48, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: MAQBPYJYNOISMO-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.46, ALogP 4.77, HBA 3, HBD 5, PSA 123.32, QED 0.38