lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: CPJCFTRBQVGKHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: SVIHDEUPJUWZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 2 to 60 mins followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.46, ALogP 4.16, HBA 6, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: GPVRSQMGHNALCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.04, ALogP 6.58, HBA 5, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3cccs3)nn2)cc1
InChIKey: IFBXOAPCASONIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 419.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.38, ALogP 1.21, HBA 7, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=c1c2cc3ccccc3cc2nc2c3ccccc3nc(-c3ccccc3)n12
InChIKey: CJICZMGJYKAZJN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd <= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.42, ALogP 5.22, HBA 4, HBD 0, PSA 47.26, QED 0.29
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OC(F)(F)F)cc5Br)CC4)cc3)cc2n1
InChIKey: GWOQAHMEAOMNTI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(-c3ccccc3)c2)c1
InChIKey: UQYFVSMGEHOGBU-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midozolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1
InChIKey: PRMNYSLMFFRETJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 38.52 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.56, ALogP 2.63, HBA 7, HBD 2, PSA 107.53, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc3ccccc3c2)cc1
InChIKey: IRKJYNCRNKTWOB-SOYKGTTHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 3122.9 nM (pChEMBL 5.5)
Descriptors: MW 479.58, ALogP 3.78, HBA 6, HBD 2, PSA 118.69, QED 0.31
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1
InChIKey: LNPZWSMIUHIJDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 453.48, ALogP 3.07, HBA 8, HBD 2, PSA 140.22, QED 0.43
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.Cl
InChIKey: WJPMIUWNSBWOKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.07, ALogP 3.88, HBA 5, HBD 2, PSA 76.12, QED 0.43
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccc(Br)c5)[nH]c4c3)nc12
InChIKey: YJWRJZCSMZQKDF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 4.71, HBA 5, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIKey: NULLUWBNCBXYLI-MRXNPFEDSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human 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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 440.95, ALogP 5.29, HBA 4, HBD 1, PSA 70.5, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2c(c1)B(O)OC2
InChIKey: JEIXZQRGIFIADK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.07
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(Cc4ccccc4)nn3)C[C@@H]2C1
InChIKey: KGKLWZOGMACFGB-CPJZKXKRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 558.08, ALogP 6.47, HBA 5, HBD 2, PSA 105.31, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: KZYVUYRZKKNESR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: ZUBCUKUTQSYDML-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.47
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: UHNFOKVJWUABIX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)c1
InChIKey: JGLBGBDMKMGQFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.47, ALogP 4.31, HBA 6, HBD 2, PSA 102.9, QED 0.32
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QXUMXOZTPSIGSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.8, ALogP 3.76, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)c1
InChIKey: MNKKGEXYUHWXJH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WEEBHADDNRNTDF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 395.77, ALogP 5.04, HBA 6, HBD 2, PSA 71.96, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: LIJWSZNFGYHJFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.5, ALogP 3.52, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccccc1
InChIKey: UHUYUGANTDDPEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence of NADP+ by fluorimtery
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 362.31, ALogP 3.3, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): COc1ccccc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: CYZRRJJJSPMKOX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.96, HBA 6, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LSYYVWMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LDYWBDMAXIHBHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): Oc1cccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)c1
InChIKey: FPUYNFZIGIXUCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO1 Enzymatic Inhibition Assay: A standard reaction mixture (200uL/well) containing 50mM potassium phosphate buffer (pH 6.5), 20 mM ascorbic acid (neutralized with NaOH), 200 ug/mL catalase, 10uM methylene blue, 6.25 ug/mL recombinant human IDO1 and 200 uM L-Tryptophan was added to the test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the rection was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125 uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldehyde in acetic acid.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): O=C1NC(SCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: GGEPANYEGFGAAU-HMAPJEAMSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 5.68, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: HCNYCPKRZDPBQG-WHFBIAKZSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-SFHVURJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 4 uM after 72 hrs by MTT assay (Rvb = 3.39 +/- 0.84 microM)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(O)cc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: AYLIBFXIKSYUIG-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 570.64, ALogP 3.98, HBA 10, HBD 4, PSA 159.3, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C#N)cc3)cs2)cc1
InChIKey: SJMLJHQZHJCSFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.63, ALogP 5.24, HBA 7, HBD 1, PSA 109.15, QED 0.33
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCCC3)cc2F)c1.O=CO
InChIKey: RZGSZYZCGOXUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-CQSZACIVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: KUZUPVUVVWWZFK-VXKWHMMOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 27900 nM (pChEMBL 4.553999900817871)
Descriptors: MW 494.62, ALogP 3.06, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCC1S2
InChIKey: HRMQTAAOXHNQAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 226.26, ALogP 0.52, HBA 5, HBD 2, PSA 75.09, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: PVDAPPDAOSGYOY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 12.81 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.38, ALogP 5.25, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1ccccc1)CC2
InChIKey: XKWOLCQKCURZAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 999 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.27, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-RPBOFIJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cncnc2)cc1
InChIKey: PSAFEDGVCMAJKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 703.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.35, ALogP 0.39, HBA 6, HBD 1, PSA 101.54, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GNKMNASYNTZEBV-HLVNXAMPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1651.94
Compound (SMILES): COc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: KHNKMLQHLHWWSI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 628.22, ALogP 5.68, HBA 11, HBD 2, PSA 112.58, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: YWKGGDFEAFOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 307.4, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: WRBTZUDQYOBYPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 509.53, ALogP 4.6, HBA 7, HBD 1, PSA 109.15, QED 0.48
Compound (SMILES): Nc1nc(NCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: UFMNYHKCNGBYQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): O=S(=O)(c1cc(F)c(O)c2ncccc12)C1CCCC1
InChIKey: IVFUTUMPNJJQAQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 295.34, ALogP 2.8, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(F)cc2)cc1
InChIKey: LANXETOTUSCQCK-NJNXFGOHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 1350.2 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.54, ALogP 3.07, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SBWDNXAOTCMVAA-BVAGGSTKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 469.64, ALogP 3.22, HBA 7, HBD 1, PSA 60.42, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc3ccccc3c2)cc1
InChIKey: LPRCZSRYHYIVQZ-AZPGRJICSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2646.9 nM (pChEMBL 5.579999923706055)
Descriptors: MW 493.61, ALogP 4.09, HBA 6, HBD 2, PSA 118.69, QED 0.3
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(-c3ccccc3)cc2)c1
InChIKey: LPWSHOGTPIIOBC-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-JQYIIUTOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cncnc2CC3)cc1
InChIKey: DBFSWXVTZGGBKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.37, ALogP 1.08, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC(C)C)C(=O)N2
InChIKey: VKBVOWLGZGFPGL-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.36, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IWZSHWBGHQBIML-DVKXZNKPSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.66, ALogP 7.21, HBA 2, HBD 0, PSA 16.13, QED 0.47
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: LZRUOHXWFCFBQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 3.08, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): O=c1oc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: KYVVRESLPBHEMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@]32C(=O)OC)cc1
InChIKey: WALFWKUGOILKHO-ZYQBFALBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 458.94, ALogP 4.85, HBA 5, HBD 1, PSA 89.9, QED 0.48
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3Sc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: NGZQIEWQLIAQMG-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.57, ALogP 4.2, HBA 10, HBD 3, PSA 123.36, QED 0.33
Compound (SMILES): NC[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GRSKXOFKOCSQIF-ZEZQGNGESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 418.63, ALogP 4.24, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: NVXJDTWWJBXSEN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 6.82, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: KTPKPDHZXPMGRV-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.52, ALogP 0.52, HBA 5, HBD 8, PSA 202.29, QED 0.14
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: BCIITSAFUJGIEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 559.64, ALogP 5.88, HBA 5, HBD 1, PSA 52.88, QED 0.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: XFXRRVQQDIUJRK-QPFBIXMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 999.23, ALogP -0.5, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): Cc1csc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)n1
InChIKey: VEAXKCMQQYAWGX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 3.72, HBA 7, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: JWNXFYMEBWNAJO-SFQUDFHCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: KCPRSPILMCRMSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)B(O)OC2
InChIKey: USCKQKQTFCBECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 148.96
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: BNLIXRCAZXCUSL-PHPKQSEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 698.6, ALogP 6.51, HBA 9, HBD 1, PSA 134.3, QED 0.15
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCCc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: CGKNKOACFIAUOY-BOJQMAGNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 596.55, ALogP 6.77, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): Nc1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DWVUDAUZRJMWMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 341.29
Compound (SMILES): FC(F)(F)c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MQVIMBLKNBRZEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 334.35, ALogP 3.39, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): Cc1c(-c2ccccc2)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: KNWCVSIPXAHWMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CC3)nc(N3CCNCC3)n2)c1
InChIKey: NCWADNOZGFPCTN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 379.39, ALogP 2.62, HBA 7, HBD 3, PSA 78, QED 0.74
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LBNVMWSVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3CC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: FGBKVLILEJEKEB-GJZUVCINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.79
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: XSTTZTBEBZQFGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 3342.1 nM (pChEMBL 5.480000019073486)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3CCCCC3)C[C@@]21C
InChIKey: RVWWESSSUJEMIS-YEEPMTPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 392.58, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl
InChIKey: FAENQDAISVUCOZ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: ZQQITVPPJYESAU-HKBOAZHASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain using Mca-PLGL-DpaAR-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(C)(=O)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: SNBMTDIABWCKJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.91, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)c3ccccc3)cc12
InChIKey: FEEMMLSEDLVECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Oc2cncc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIKey: BHVVNKUTBLIFBF-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.76, ALogP 3.75, HBA 5, HBD 1, PSA 76.49, QED 0.78
Compound (SMILES): N#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: ASNDCRBLPOKXJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.3, ALogP 3.1, HBA 6, HBD 1, PSA 100.28, QED 0.81
Compound (SMILES): C#CCN(CC#N)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: HHRITHUQYHNWER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 0.93, HBA 7, HBD 2, PSA 94.69, QED 0.43
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@@H]1CS1
InChIKey: QMGPQFXPKGIUMG-BQBZGAKWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 174.26, ALogP 1.85, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cn1nc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: JUQWOEUIWMGUBF-UKTHLTGXSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 372.42, ALogP 2.22, HBA 7, HBD 1, PSA 90.65, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: LJZVEMPJGOKQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.33, ALogP 2.79, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YUSNPZLSMATMAX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1
InChIKey: CTUBNTAXILQBGR-FBZFJNBBSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.71, ALogP 2.38, HBA 7, HBD 3, PSA 134.66, QED 0.33
Compound (SMILES): c1cnc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-UPVQGACJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72