lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1
InChIKey: KDPMZKZPARTUIW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CCc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: FEJNMEWMOGJDIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 241.33, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCc1cc(OC2CCCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: VSCDIBRPSQPEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.66, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: RBDCBLCAUZBURK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: YFNAKWJUFRRKBZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSC2=NCCS2)c1O
InChIKey: AEZUIGRHDSRYGK-ONNFQVAWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.44, ALogP 2.13, HBA 7, HBD 2, PSA 108.7, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: DGOSGFYDFDYMCW-OEFRVDPMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse wild type TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 672.94, ALogP 7.31, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human Caco2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.62, ALogP 4.69, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIKey: JKRSRTFLHYYBQJ-QBHOUYDASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: KBEUKMLEXDGSBY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1ccc(-c2nc(NC3CCCCC3)c3ccccc3n2)cc1
InChIKey: DIKXFQQKKWIAMK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.41, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(Br)ccc3N2CCC1=O
InChIKey: ONZNEFRNIRNYNO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 292.18, ALogP 3.45, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1c(C)c2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIKey: YBJSUOSSLURUTL-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.38, ALogP 3.61, HBA 5, HBD 0, PSA 65.74, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XRMQXOYLWNWWCU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.32, ALogP 5.84, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: OPGTYZLENOOKIS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.32, ALogP 5.84, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(Cl)cc4)ccc3N2CCC1=O
InChIKey: UFJDFUAZZPJKNZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN(CCC)C1COc2c(ccc3sc(N)nc23)C1
InChIKey: NFIBVHPLILJWFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CCCN(CCC)C1Cc2cc3nc(N)sc3cc2C1
InChIKey: REAPOTFJKWYQFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)n2)c1
InChIKey: ITJUUTBLPGKSOG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: BSYPGOABDXSGOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 366.4, ALogP 3.82, HBA 6, HBD 2, PSA 114.34, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c(C)c1
InChIKey: BTQSMXQASOGCKJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.48, ALogP 5.15, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: VZMKKJHOVVQXEL-KEKNWZKVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.6, ALogP 3.52, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1
InChIKey: BAJOTSCRNKRKED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): CCCNC1Cc2cc3nc(N)sc3cc2C1
InChIKey: BRWKJOUZUNEUTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.37, ALogP 2.35, HBA 4, HBD 2, PSA 50.94, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccn2)c1O
InChIKey: ALDCNHLMTCRENB-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 2.48, HBA 6, HBD 2, PSA 109.23, QED 0.47
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1C
InChIKey: LNYJTZAANUZBBI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.48, ALogP 5.15, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: FTLQHAHCNMMAKX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): CC(=O)O/N=C1\CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: MBPPUFICBXAATR-RMLRFSFXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was tested for its ability to displace [3H]AVP from its specific binding sites in rat Kidney (AVP-V2 receptor).
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.51, ALogP 4.96, HBA 5, HBD 1, PSA 88.07, QED 0.45
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cnccn1
InChIKey: RTOXKPNKUXIUNC-UXBLZVDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.35, ALogP 1.52, HBA 5, HBD 0, PSA 55.32, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccs2)s1
InChIKey: BLOLSIOUOOBUTD-FMIVXFBMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSc2nc3ccccc3s2)c1)C(N)=O
InChIKey: YKKHGAQJLNLGMM-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 3.39, HBA 7, HBD 3, PSA 120.23, QED 0.27
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: AZNLVBWSZDPKAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CC1=C2CCc3cc(-c4ccccc4)ccc3N2CCC1=O
InChIKey: CXTREIVDNSBNOF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.38, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC1=C2CCc3cc(/C=C/c4ccccc4)ccc3N2CCC1=O
InChIKey: QAVWUNVDFXKYFK-BQYQJAHWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 315.42, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCCCC(=O)O)c1O
InChIKey: IOIKLYGLEHRULX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 350.4, ALogP 1.89, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: HHSJLHLCRVVXSC-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.41, ALogP 2.78, HBA 6, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: CMWMKFYCOPAHPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 271.37, ALogP 2.25, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CS(=O)(=O)c2ccc(C)cc2)c1O
InChIKey: OHHGMKTWWGWUJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 1, PSA 111.18, QED 0.81
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: GZZGVGWKGYSXEJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.4, ALogP 6.3, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: NBBJLHJHLMMMKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 200.2, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.53
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-MJZABRMRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against thrombin.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): Clc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JXCBIDUKEIBVKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 269.74, ALogP 3.9, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(-c4cccnc4)ccc3N2CCC1=O
InChIKey: UFOSTLJVVMPWOG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.37, ALogP 3.75, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O
InChIKey: PLLGHEUWNFXOGV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.39, ALogP 3.91, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CC1=C2CCc3cc(C(=O)OCc4ccccc4)ccc3N2CCC1=O
InChIKey: CZYBVVFRJWTXNF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.41, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC1=C2CCc3cc(C(=O)OC(C)(C)C)ccc3N2CCC1=O
InChIKey: MBSVEGCTTZPXQP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.64, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(Cl)ccc3N2CCC1=O
InChIKey: DWGUKGCMIQALCV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition constant against recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 247.72, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1Cl
InChIKey: YNDPBCATUFBWKN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)cc1
InChIKey: QEMTWMGKVFLKPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)cc1.[Li+]
InChIKey: SFLYBKKRJNHVFA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.31, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: HLAMDBZPMFQILR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.29, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: YQQAIKWUGKLZAA-JLHYYAGUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.51, ALogP 4.13, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: QTSTWTMFTCWPOG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 4.93, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: NMRWQERBXXRSCR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: CZSKFSPXWDTUEY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.53, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)C[C@](N)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: WXNRXFCELYNSBX-JXIGJQSUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 215.25, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.62
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)cs4)C3=O)cc2c1
InChIKey: AVFUAEDDAJCFDH-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: MXXZIOROTLECGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.42, ALogP 3.06, HBA 5, HBD 3, PSA 103.84, QED 0.75
Compound (SMILES): Cc1cc2c(cc1[S+]([O-])c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OHQAFFBBAIJBPR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.51, ALogP 5.21, HBA 2, HBD 1, PSA 60.36, QED 0.75
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C(C)CC)c1N
InChIKey: GQDUADLPQGIRGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 299.42, ALogP 2.89, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: FWOGBIZBFRQWMB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.26, ALogP 5.67, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: WPYLGFOVJBBYHQ-FMIVXFBMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.48, ALogP 3.74, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: DESBSGFKAMLXTO-DHZHZOJOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.45, ALogP 3.35, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71402 nM (pChEMBL 4.145999908447266)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccnc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UPAPPWMUBINJHX-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
InChIKey: HKCOOJZUUOHZDF-SFHVURJKSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: MVBKZZBVTHGBIE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.47, ALogP 5.31, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCCc3ccccc32)cc1
InChIKey: QBZRZCNBTCPLKV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.51, ALogP 5.62, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N
InChIKey: UDGOYMGWKIELFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 271.37, ALogP 1.94, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1N
InChIKey: AKIQQIRBRINIMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 257.34, ALogP 1.68, HBA 5, HBD 3, PSA 103.84, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(OCc4ccccc4)ccc3N2CCC1=O
InChIKey: WMUVUIHDXNVONA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 319.4, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC1=C2CCc3cc(OCc4ccccc4Cl)ccc3N2CCC1=O
InChIKey: FAEWJBDXBYIKCS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N[C@@](Cc1ccccc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: XQZXVWQHFHFIIL-BOURZNODSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: FVIAQILFHHNFFE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCCc2ccccc21
InChIKey: QWHBAJNGGMBLJL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.51, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIKey: MUFCOBQTESUAKV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.4, ALogP 2.79, HBA 6, HBD 3, PSA 116.57, QED 0.42
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIKey: HXNBYFYLVCCHIP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: YOSVFFSVHNMNOO-QBHOUYDASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIKey: YCGCXDDZHQMZQY-TXIPYEPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 581.71, ALogP 3.43, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
InChIKey: JWNBMKLACCJEGG-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.52, ALogP 3.27, HBA 5, HBD 0, PSA 67.34, QED 0.51
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3cc(Cl)ccc3s2)c1O
InChIKey: GGFWNDJYHSAUAY-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 431.93, ALogP 4.35, HBA 7, HBD 2, PSA 109.23, QED 0.34
Compound (SMILES): N=C(N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: GCVLSDAEZKCYJT-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.54, ALogP 2.59, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: JWWGJNWAIVRTMH-YVHASNINSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 596.73, ALogP 3.36, HBA 7, HBD 4, PSA 146.3, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: CYUIADSAPKIADJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 585.56, ALogP 3.56, HBA 9, HBD 4, PSA 171.53, QED 0.2
Compound (SMILES): CCOC(=O)CN(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: IPHOQSDIURNFBI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 554.55, ALogP 3.63, HBA 10, HBD 3, PSA 146.59, QED 0.19
Compound (SMILES): O=C(Nc1ccc(-c2ccco2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HHKGBYKROYDJHE-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.2, ALogP 5.2, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1.[Li+]
InChIKey: CVVDSUXIJBTSAP-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.28, ALogP 4.69, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: ZLWKHMNSEAGVBX-JXMROGBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccsc1
InChIKey: SLCCHPKEJRCPRS-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1nccs1
InChIKey: UBKBUNHUOYOTFP-RMKNXTFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 2.18, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCN(C)Cc3ccccc32)cc1
InChIKey: LCZBEJCSSJBERR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.49, ALogP 4.34, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2c1
InChIKey: BZMJRTBNDRYHFU-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)c1
InChIKey: SNSKOBAZLLIYPP-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CCC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HTCFCAJBGNVBRU-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.62, ALogP 1.8, HBA 6, HBD 3, PSA 159.88, QED 0.27
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: ZULBBUCYVHJESU-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)cc4)C3=O)cc2c1
InChIKey: AHJGLQUGBXYAKE-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2)c1O
InChIKey: KQOKTNOLEYYOGF-VIZOYTHASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.34, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OCCc2ccccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: NKJJWSMQZCOFRU-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.28, ALogP 4.96, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)C(N)=O
InChIKey: JPNQHDIBDBJKGZ-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.4, ALogP 2.92, HBA 5, HBD 3, PSA 107.34, QED 0.43
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2NC(C)=O)c1O
InChIKey: LGSDRHSXDZDRLH-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.46, ALogP 3.04, HBA 6, HBD 3, PSA 125.44, QED 0.37
Compound (SMILES): CCc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFCIRYQHLVNKDJ-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.56, ALogP 2.77, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1
InChIKey: XWGUPBCCRWJAMM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 589.74, ALogP 1.8, HBA 10, HBD 2, PSA 142.55, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1S
InChIKey: NBOMNTLFRHMDEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 154.19, ALogP 1.67, HBA 2, HBD 2, PSA 37.3, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.48, ALogP 3.7, HBA 7, HBD 2, PSA 109.23, QED 0.37
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XITKIGBKTNSGCP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GLTGLCASRVOFGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66