lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: RQVZWXFEIBZKOQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 411, ALogP 6.75, HBA 4, HBD 0, PSA 17.82, QED 0.33
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(F)cc3)CCC12
InChIKey: QRXQUYSQEGNIRQ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCCC)c1CC
InChIKey: RPTCJTNYKDJGHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 434, ALogP 6.38, HBA 5, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC)C1C
InChIKey: BJGGUDOLAARRLL-MNDPQUGUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: QRUCJPHVVJRIMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.53, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(C(F)(F)F)cc3)CCC12
InChIKey: RNYDPMFXJQGJJP-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2)c1
InChIKey: NJGMBFCAJFNIBI-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay in experiment 2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.29, ALogP 2.82, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1
InChIKey: PFHQSXBMDDAXOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 417.41, ALogP 4.51, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: ZNFQACQKTCDXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.47, ALogP 5.5, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: LNKHSTRDBYZDHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.54, ALogP -0.42, HBA 8, HBD 2, PSA 120.4, QED 0.6
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Oc2ccccc2)cc1
InChIKey: LRORBXJLWLYGAX-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.27, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc(Br)cc1
InChIKey: ATJQMIAIWKHJSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.29, ALogP 1.57, HBA 5, HBD 2, PSA 101.03, QED 0.67
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: CHOSQOFQIWKJAT-OZDSWYPASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 306.23, ALogP 0.79, HBA 6, HBD 4, PSA 149.2, QED 0.34
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: QRPSXWKUYNZGHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1CC
InChIKey: MSNWJDZMEHZCQN-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Cl)cc1
InChIKey: KGIWOMQWFDVGQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.88, ALogP 1.37, HBA 6, HBD 2, PSA 101.03, QED 0.7
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc2n1
InChIKey: HHBSEHHTLVCOKQ-QXFGSWAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.27, ALogP 1.34, HBA 7, HBD 4, PSA 162.09, QED 0.34
Compound (SMILES): CCCC(CCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SCUDQBURHGYCCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: PNJFEZMILVQYJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 280.33, ALogP 0.53, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: UXACRXVBPVXVBZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 443.98, ALogP 4.68, HBA 5, HBD 1, PSA 77.98, QED 0.44
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(N)c3)CCC12
InChIKey: GXYDBTCLBZLDRJ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3C(=O)c3ccccc3)CCC12
InChIKey: XHCZHNMQNZIKSK-YJKKPMLSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)cc1
InChIKey: POUWRMSSRZFVOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.56, ALogP 2.39, HBA 7, HBD 2, PSA 110.26, QED 0.48
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XMQYQUOCNVCVBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.53, ALogP 2.51, HBA 7, HBD 2, PSA 110.26, QED 0.49
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3Cl)CCC12
InChIKey: CZZDYXFXPIMRCD-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIKey: WNOZERPNFJNXMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.58, ALogP 0.19, HBA 8, HBD 2, PSA 116.74, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC(=O)O
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 214.35, ALogP 4.38, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 186.29, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIKey: MPDQDFUXYXPNFB-FSGOGVSDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.6, ALogP 5.67, HBA 9, HBD 1, PSA 108.59, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ITDUQSGKPPPZOX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.99, ALogP 5.43, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: TXJCSVPVPOVNIL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.98, ALogP 5.73, HBA 4, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N3CCCCc4ccccc43)CCC12
InChIKey: SJNCHOWFWAZDQC-BDDLEYSBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 446.64, ALogP 5.27, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCCCC(=O)O
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 130.19, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1O
InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=Cc1ccccc1O
InChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 299.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: YOLUAAAQXFDLAC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.54, ALogP 1.93, HBA 8, HBD 2, PSA 127.33, QED 0.28
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CJVFCQBUAGFWKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.53, ALogP 2.38, HBA 6, HBD 2, PSA 101.03, QED 0.54
Compound (SMILES): Oc1ccccc1-c1ccccc1
InChIKey: LLEMOWNGBBNAJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: KKSPKLQCAGWNKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.55, ALogP 6.75, HBA 2, HBD 1, PSA 28.26, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(F)c3)CCC12
InChIKey: POHRSBLYZIRFBO-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3F)CCC12
InChIKey: NMPUFHPNLBRJGC-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 410.53, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: PWBMEMLDLHSVKV-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.83, ALogP 3.65, HBA 7, HBD 2, PSA 105.92, QED 0.29
Compound (SMILES): N#Cc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: COZOLDKSYVOKCH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.91, ALogP 5.9, HBA 4, HBD 0, PSA 41.61, QED 0.4
Compound (SMILES): CC(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: CFGZNBTZRKMBCN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.95, ALogP 6.08, HBA 4, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc(CSc3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)n1
InChIKey: XRLKXFYGGNVIJA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 446.96, ALogP 6.39, HBA 6, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by Lineweaver-Burk curves
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(CSc3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)no1
InChIKey: BDYFUDKVHWMALQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 446.96, ALogP 6.39, HBA 6, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): COC(=O)Cc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: KGXORSYQQWGACD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.96, ALogP 5.75, HBA 5, HBD 0, PSA 44.12, QED 0.27
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccccc23)cc1
InChIKey: XTUCKITUNBMUPV-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.39, ALogP 2.99, HBA 7, HBD 2, PSA 105.92, QED 0.3
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DMKPCVNGEXFHKJ-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.42, ALogP 4.4, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DPEWMPCNBSTAJO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.94, ALogP 6.23, HBA 4, HBD 0, PSA 34.89, QED 0.28
Compound (SMILES): CC(C)(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: QWNXSXJQQRBDOH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.98, ALogP 6.26, HBA 4, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N(c3ccccc3)c3ccccc3)CCC12
InChIKey: GPPPJPMGCWSQHB-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.64, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccnc2ccccc12
InChIKey: HRUOACBUIGZRJZ-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.22, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.49
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJOXJJYSFBAIOV-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 265.65, ALogP 2.37, HBA 3, HBD 3, PSA 90.39, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12
InChIKey: JWHDDZDAUJYVPI-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 231.21, ALogP 1.72, HBA 3, HBD 3, PSA 90.39, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: XZGILXJJPMEHTL-SDQBBNPISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.71, ALogP 2.85, HBA 4, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: FBTSQILOGYXGMD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.19, ALogP 0.25, HBA 5, HBD 3, PSA 126.69, QED 0.5
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CCC12
InChIKey: NRQSGGOMRNFIAZ-IOSHEFCBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3O)CCC12
InChIKey: BGGSGEZOWWTTGS-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C[S+]([O-])c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: YJNUYVIFARPTCL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.94, ALogP 4.83, HBA 5, HBD 0, PSA 67.18, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: GLYQQBFMZKSXNY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.84, ALogP 5.19, HBA 4, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)cc1
InChIKey: COPXGNRETUELEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.46, ALogP 0.72, HBA 7, HBD 2, PSA 110.26, QED 0.66
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KGPSBZGDOITEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant Poly (ADP-ribose) polymerase 1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.56, ALogP 0.18, HBA 7, HBD 2, PSA 107.51, QED 0.64
Compound (SMILES): CCCC(CCC)C(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: OZPWDUIJGGSBIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.42, ALogP 1.99, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OLKYAFAQLVOQDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 280.32, ALogP 3.99, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: LRYCEYYGXGCVJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.35, ALogP 4, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COC(=O)c1ccc(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: KJIJBYGPXHPNJY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.87, ALogP 5.12, HBA 4, HBD 0, PSA 44.12, QED 0.44
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)N3CCCc4ccccc43)CCC12
InChIKey: RRUPVLIBPJJDSA-ATJGPUORSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.61, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3N)CCC12
InChIKey: BCKQSIZBCMVWRU-JAKPRZHHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O
InChIKey: OGKOZFQYRRVLDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(-c4ccccc4)cc3)CCC12
InChIKey: SIQMJDUHKSDIAM-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1cc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccccc23)cc(OC)c1
InChIKey: YAJXQGOCFIUGQH-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 3, HBA 8, HBD 2, PSA 115.15, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C(\F)C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: CIDIUAOPKQNEKM-GRAGKPCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BQLBHCZTEOUMEY-FETGSKBQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 805.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCOc1c(/C(=C\C=C\C(C)=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: IOTZBRPLBMULMD-KLGKYMQISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)s1
InChIKey: NBKDQESIWDNDOT-BQHQMIMCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: KPJDVEHDTNHFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.47, ALogP 3.07, HBA 6, HBD 1, PSA 99.35, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: GJJZKGZYUTXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.5, ALogP 4.43, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(-c4ccccc4)c3)CCC12
InChIKey: FJMGVKBLNYZNRC-KXBKPWSGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)O
InChIKey: FBUKVWPVBMHYJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS incorporation incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 158.24, ALogP 2.82, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) expressed in human 132N1 cells measured for 90 secs by Fura-2 AM dye based calcium mobilization assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: BIRXIMHINOMMAU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.86, ALogP 5.27, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: XBIIFHQGMIKLAD-XNTDXEJSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 402.88, ALogP 5.7, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AQVOTCCORNBNKJ-BKTYCQFOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.63, ALogP 6.06, HBA 3, HBD 0, PSA 63.45, QED 0.4
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BGRMBRVQUPSOJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CCCC(CCC)C(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: NYIIKXGFKHSRCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.49, ALogP 0.85, HBA 7, HBD 3, PSA 144.14, QED 0.52
Compound (SMILES): O=c1ccoc2ccc(OCc3ccccc3)cc12
InChIKey: IGTIIYNFBAHPEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1cc(=O)c2cc(OCc3ccccc3)ccc2o1
InChIKey: UWTHJSIQSBIVKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1C
InChIKey: FFBUJODBLJEOGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 3.72, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: FZXAAPFSOWBFFA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.89, ALogP 5.14, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3-c3ccccc3)CCC12
InChIKey: OCGUCXJWMSZWDY-KSFPCWAESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RXGMEHQSEDPCIV-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.29, ALogP 2.49, HBA 4, HBD 3, PSA 103.7, QED 0.45
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(Cl)n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZIZEPNKLINHJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.59
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Br)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XCNHDBDVIVAJHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.3, ALogP 3.37, HBA 6, HBD 0, PSA 82.56, QED 0.68
Compound (SMILES): CCCC(CCC)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: MMOGWZPLKFNWRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 306.41, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: AFECYHQHVIVPNI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.9, ALogP 5.31, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SJQHTKCFPLTJMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.39, ALogP 2.75, HBA 6, HBD 0, PSA 82.56, QED 0.76
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: QAHXIOGYJOSPBU-JDNVPULCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 420.6, ALogP 5.16, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCCC(CCC)C(=O)OCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DGEXBAXGFOOECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.45, ALogP 2.64, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): CCCC(CCC)C(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMNYCEDKFPPMLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.52, ALogP 3.08, HBA 7, HBD 1, PSA 108.58, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1
InChIKey: JUNSASVZVKBFQH-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIKey: WQKBCEZAAHZIRJ-OZDSWYPASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay in experiment 2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.23, ALogP 0.79, HBA 6, HBD 4, PSA 149.2, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(O)c3)cc2oc1=O
InChIKey: GLRZWGPLUSPXHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: SZKGSGOFYXVKOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
InChIKey: JSVCHYCWIRWLJK-ICHIHENSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.6, ALogP 4.95, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Clc1cc(Cl)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYMMFZHBPNJQOD-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3)CCC12
InChIKey: VSFAEOLUWMPHBZ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.54, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOJPQMHAJQJQJK-DLQOBOHJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 482.67, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.58