lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: XYIWGTYPSQVWKX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.51, ALogP 6.58, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: WKXSXFYQPCWZOS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.79, ALogP 4.19, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: WEZFJPKJUIGDPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 541.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonism assessed in a functional cAMP binding assay using 5-CT to stimulate human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR formyltransferase in Lactobacillus casei
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cdc2 (SINGLE PROTEIN), Patiria pectinifera
UniProt: Q17066
Assay: Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone H1 from 1.5 mM [gamma32P]ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cdc2 (SINGLE PROTEIN), Patiria pectinifera
UniProt: Q17066
Assay: Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone H1 from 150 M [gamma32P]ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Nc1ccncc1
InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin)
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
Target: Mast cell protease 9 (SINGLE PROTEIN), Mus musculus
UniProt: O35164
Assay: Inhibitory activity against mouse peritoneal chymase
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 92.09, ALogP -1.67, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
InChIKey: KHJNUJLYIHQWQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.38, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: JDSJDASOXWCHPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)P(=O)(O)O
InChIKey: GHFCXEYUGIXTHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 229.17, ALogP 1.12, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: CQOQDQWUFQDJMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1OP(=O)(O)O
InChIKey: FFKUDWZICMJVPA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.1, ALogP 0.86, HBA 3, HBD 3, PSA 104.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JMGIIRMWNYKAGT-LAISRXKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from New Zealand white rabbits
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1050.28
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-PMACEKPBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CN1C(=O)OC(C)(C)C1=O
InChIKey: IRYJRGCIQBGHIV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.14, ALogP 0.37, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CCC1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
InChIKey: JBVRJKUPBUZDDJ-UHFFFAOYSA-N
Target: Mast cell protease 9 (SINGLE PROTEIN), Mus musculus
UniProt: O35164
Assay: Inhibitory activity against mouse peritoneal chymase
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 1.33, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): NCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VSKJPAMQPJDPLL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.14, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.9
Compound (SMILES): O=C(O)c1cccnc1C(=O)O
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
InChIKey: GLBJJMFZWDBELO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.1, HBA 4, HBD 2, PSA 79.37, QED 0.77
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has M2 muscarinic receptor subtype.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 325.45, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): O=c1oc(-c2ccco2)nc2ccccc12
InChIKey: UUKJKGJWLSRNNK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 213.19, ALogP 2.45, HBA 4, HBD 0, PSA 56.24, QED 0.62
Compound (SMILES): O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UACUZULRKJKTHE-CZYKHXBRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.51, ALogP 1.2, HBA 6, HBD 6, PSA 130.92, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIKey: WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.29, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UCZYAFAFGFTZEW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for in vitro inhibition of the displacement of (+)-[3H]pentazocine from sigma opioid receptor
Measurement: Ki = 59167 nM (pChEMBL 4.230000019073486)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ZIAGYGMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32
Compound (SMILES): Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUNGDKUJSAHDEV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human cathepsin G
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 594.02, ALogP 3.39, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro biological activity by electrically induced smooth muscle contractions in mouse vas deferens (Opioid receptor delta 1); inhibitory concentration was evaluated
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QDSXVZMDVWIEJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.54, ALogP 6.88, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.67, ALogP -0.33, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1cc(CO)occ1O
InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins by L-DOPA oxidation assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 142.11, ALogP -0.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/CO
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UVOXCNCVSFLEPX-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-YZIHRLCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: WPCQYFUQHBLGAX-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
InChIKey: PXFAACCCJKQJNK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma cruzi
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.84, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): Oc1cccc(O)c1
InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): O=C(O)c1cccc(C(=O)O)n1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Competitive inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
InChIKey: AXOIZCJOOAYSMI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Equilibrium dissociation constant against recombinant Dopamine receptor D1A expressed in COS7 cells
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: QZTWUDDGLIDXSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibitory activity against Platelet-derived growth factor receptor alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 262.31, ALogP 4.19, HBA 2, HBD 2, PSA 48.91, QED 0.5
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-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 malachite green dye based spectrometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: XYIWGTYPSQVWKX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.51, ALogP 6.58, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: WKXSXFYQPCWZOS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 263.79, ALogP 4.19, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki ~ 1 nM (pChEMBL 9)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR formyltransferase from extract of Manca human lymphoma cells
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin A
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cdc2 (SINGLE PROTEIN), Patiria pectinifera
UniProt: Q17066
Assay: Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone H1 from 1.5 mM [gamma32P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44