lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N)cc2)c2ccccn2)CC1
InChIKey: QGHPJAYYKBFAQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 3.14, HBA 6, HBD 1, PSA 74.93, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(NC(=O)CCl)cc2)c2ccccn2)CC1
InChIKey: JIQNGNCLECTVLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.02, ALogP 3.74, HBA 6, HBD 1, PSA 78.01, QED 0.44
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.66, ALogP 0.61, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)NC)c4)c3cnc21
InChIKey: AKZZMQVISNQMRD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 491.94, ALogP 3.21, HBA 10, HBD 2, PSA 124.67, QED 0.36
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): N#C/C(C(=O)Nc1ccc(SC(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: ISVGRZVBMPXKTN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.31, ALogP 3.98, HBA 4, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): N#CCc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: AQAAQCXZLDYQMW-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 267.29, ALogP 2.44, HBA 4, HBD 2, PSA 96.91, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C#N)cc1)=C(/O)C1CC1
InChIKey: MVCKCEDAMDIWAO-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 253.26, ALogP 2.24, HBA 4, HBD 2, PSA 96.91, QED 0.49
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCc3ccccc3C2)C1
InChIKey: ILXCWDXXFMTHPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.65, ALogP 1.58, HBA 5, HBD 4, PSA 142.91, QED 0.25
Compound (SMILES): CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(C(=O)O)CC4)c3cnc21
InChIKey: QXNPRLSLFVPVRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 495.97, ALogP 3.97, HBA 9, HBD 2, PSA 118.29, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)CBr)cc1
InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.07, ALogP 2.57, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=Cc1c([N+](=O)[O-])ccc(O)c1O
InChIKey: NCTNMQLZSVOAKA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): O=Cc1ccc(O)c(O)c1[N+](=O)[O-]
InChIKey: UICJHWULOYPREF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2)c1
InChIKey: AUZXWPFBEPQORA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.65, ALogP 2.34, HBA 4, HBD 3, PSA 130.88, QED 0.27
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cc(F)cc(F)c2O)c(=O)c2ccccc12
InChIKey: XANFACVRDLABMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.31, ALogP 1.65, HBA 6, HBD 3, PSA 121.52, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2O)c(=O)c2ccccc12
InChIKey: ZXNVJKDLFFNVJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.33, ALogP 2.39, HBA 6, HBD 3, PSA 121.52, QED 0.54
Compound (SMILES): O=Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIKey: SDAAKNQPCGUCNH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): O=Cc1ccc([N+](=O)[O-])c(O)c1O
InChIKey: JDACVGMXKJWJKK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1SC(F)(F)F
InChIKey: RUPNXRJLZLFMLM-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 342.34, ALogP 4.29, HBA 4, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1C(F)(F)F)=C(/O)C1CC1
InChIKey: BWXIPLBRXXPTTF-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1cccc(C(F)(F)F)c1)=C(/O)C1CC1
InChIKey: WOYOWGWJSGIZID-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): NC(C(=O)O)c1nnn[nH]1
InChIKey: UKBRUIZWQZHXFL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 143.11, ALogP -1.72, HBA 5, HBD 3, PSA 117.78, QED 0.45
Compound (SMILES): CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: NWXPPEZYAMLJBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  32600 nM (pChEMBL 4.486999988555908)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1
InChIKey: MJNIRKGFUIUCQO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.35, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): N#C/C(C(=O)Nc1ccc([N+](=O)[O-])cc1)=C(/O)C1CC1
InChIKey: VBQYWOSCQGLSQE-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.25, ALogP 2.28, HBA 5, HBD 2, PSA 116.26, QED 0.29
Compound (SMILES): N#C/C(C(=O)Nc1ccc(O)cc1)=C(/O)C1CC1
InChIKey: KMXGGVOBBSAFMO-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.08, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-DTQUPHKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1362.65
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CCCC(=O)O)CC2)C1
InChIKey: GYMAOWFZTDIMQR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 608.76, ALogP 1.42, HBA 8, HBD 5, PSA 206.51, QED 0.08
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CCC(=O)O)CC2)C1
InChIKey: ZBKWBIGMPQIOQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 594.74, ALogP 1.03, HBA 8, HBD 5, PSA 206.51, QED 0.09
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CC(=O)O)CC2)C1
InChIKey: RAURZNVEMFWNFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 580.71, ALogP 0.64, HBA 8, HBD 5, PSA 206.51, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1OC(F)(F)F
InChIKey: ZJNYCAMZLABIFP-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 326.27, ALogP 3.58, HBA 4, HBD 2, PSA 82.35, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C#N
InChIKey: NCYISXFOXXEWIY-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 267.29, ALogP 2.55, HBA 4, HBD 2, PSA 96.91, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/O)C1CC1
InChIKey: JPFLAMGVELJIMD-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCC(=O)O)CC2)C1
InChIKey: MPUXVXNFIBVQBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 522.67, ALogP 1.09, HBA 6, HBD 5, PSA 180.21, QED 0.16
Compound (SMILES): CCC1CN2C(C)=Nc3c(C)nn(C)c3C2=N1
InChIKey: YFAVYALYCRERKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]haloperidol from Dopamine receptor D2 in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.63, HBA 5, HBD 0, PSA 45.78, QED 0.74
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN1CCCC1/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MFQDXAUZLDKXQW-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 3.07, HBA 4, HBD 2, PSA 76.36, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCN1
InChIKey: JWCPFPIYSYZOIJ-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.29, ALogP 2.73, HBA 4, HBD 3, PSA 85.15, QED 0.45
Compound (SMILES): O=C(CCl)c1cc(Cl)c(Cl)s1
InChIKey: OUAXIWPMWPAZMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 229.51, ALogP 3.48, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(CCl)c1csc(C(=O)CCl)c1
InChIKey: NPVDBYOXXFTZQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.11, ALogP 2.59, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): COc1cc(COCC2(c3ccccc3)CCNCC2)cc(OC)c1
InChIKey: VWWCVKHTTUEFDI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CC(C)(C)c1cccc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: PBPFNJZSYGEZNI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.51, ALogP 4.82, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1cc(Br)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: SSQGNSUWMMJHRK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 374.32, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: GPJSNBJZHIZNIF-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.28, ALogP 2.38, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(OC(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: QIJLCATZCFZWKU-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 312.25, ALogP 3.27, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: CLGUDIQMDJGXDL-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.34, ALogP 1.77, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCO1
InChIKey: FEJUYLWGALQGJN-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.27, ALogP 3.16, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCC1
InChIKey: CORGZKCKAFORBV-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.3, ALogP 4.17, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CC[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: GRPFNZUEASKUTO-HMXCVIKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: MOUPZSHFYULSRO-XFQXTVEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cc(Br)ccc3s2)c(=O)c2ccccc12
InChIKey: HWDJFFTUDUJLEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.3, ALogP 4.05, HBA 5, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(CCl)c1cscc1Cl
InChIKey: FODULVJWIHXFJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.07, ALogP 2.82, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C(CCl)c1c(Br)sc(Cl)c1Cl
InChIKey: MMPGUTMCAGDIPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.41, ALogP 4.24, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCO
InChIKey: OEGSMOGDLUHIFP-CXSMSNRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.65, ALogP 1.76, HBA 8, HBD 6, PSA 149.38, QED 0.22
Compound (SMILES): C[S+]([O-])c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: QNVBOZHMTFKTJX-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.34, ALogP 2.11, HBA 4, HBD 2, PSA 96.18, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)=C(/O)C1CC1
InChIKey: QYJIVQRUEXKOKH-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.35, ALogP 5.18, HBA 4, HBD 2, PSA 82.35, QED 0.42
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccccc2)cc1)=C(/O)C1CC1
InChIKey: YRMCLIRNPVPUMS-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.35, ALogP 4.16, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1
InChIKey: YSYRGNVRWOFVJJ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.27, ALogP 3.02, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCC1
InChIKey: KHCOEDQDAYSFBQ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.28, ALogP 3.78, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1Cl)=C(/O)C1CC1
InChIKey: YCDCSHXYYFZWIP-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): O=C(CCl)c1ccc(Cl)cc1
InChIKey: FWDFNLVLIXAOMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 189.04, ALogP 2.76, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: PYZWYGVAMXJUHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.78, ALogP 2.32, HBA 5, HBD 2, PSA 101.29, QED 0.72
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIKey: TVFSNNWYDVKQPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.33, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c2ccccc12
InChIKey: WZVYQAYHIJCCLP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.78, ALogP 2.32, HBA 5, HBD 2, PSA 101.29, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1(CO)CCC1
InChIKey: GWOLGQLCRSIHJT-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 571.72, ALogP 2.69, HBA 8, HBD 6, PSA 149.38, QED 0.2
Compound (SMILES): C[C@H](O)C(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SOCZUFBAHPKXRX-GXFGXRNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 573.73, ALogP 2.93, HBA 8, HBD 6, PSA 149.38, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CN
InChIKey: PENDNMDKPGNIQG-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.72, ALogP 2.51, HBA 8, HBD 6, PSA 155.17, QED 0.21
Compound (SMILES): CNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: CSEMLDOWPBRBHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 2.06, HBA 4, HBD 4, PSA 102.15, QED 0.68
Compound (SMILES): N#C/C(C(=O)Nc1cccc(Cl)c1)=C(/O)C1CC1
InChIKey: OJRFPORYAIOGQV-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccn3)nc(N)c12
InChIKey: MZOADAZJYZQOOJ-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.43, ALogP 4.3, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(O)CC4)c3cnc21
InChIKey: LVADNLBOQANUDA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.96, ALogP 3.63, HBA 9, HBD 2, PSA 101.22, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
InChIKey: MUJBUUDUXGDXLW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.44, ALogP 5.07, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=c1ccc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OZMNMGRHACMSBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(=O)NCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: DWSSBTVKDSZBRH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 549.74, ALogP 1.15, HBA 6, HBD 5, PSA 172.01, QED 0.16
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccc(F)cc2)cc1)=C(/O)C1CC1
InChIKey: FABSQWSOOLARBU-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.34, ALogP 4.18, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-CZAAIQMYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: GRPFNZUEASKUTO-JBACZVJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: QVWOISGAXXUOJK-APWZRJJASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 277.41, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CCCCCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1
InChIKey: KDJSMIISTUVOAO-GOSISDBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.57, ALogP 7.31, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): Oc1n[nH]c(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)n1
InChIKey: ORGFGKWLZWRNKO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 514.47, ALogP 5.3, HBA 5, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): CCCCCCC1NC(C(=O)O)CS1
InChIKey: HKDGCSSFNOHHPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.33, ALogP 2.07, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3C(F)(F)F)no2)c(=O)c2ccccc12
InChIKey: NOWLYDGDNFLMJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.34, ALogP 3.14, HBA 7, HBD 1, PSA 111.11, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FAOSXBASBLDSBE-LZGXBFJGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp41 V38M mutant in T20-resistant HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1182.3 nM (pChEMBL 5.929999828338623)
Descriptors: MW 4450.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-NRCLYKANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor kappa in guinea pig cerebellum membranes
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 1452.78
Compound (SMILES): CN(C)CCCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: XJKLZGZNEXZJFI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.55, ALogP 6.14, HBA 3, HBD 0, PSA 32.78, QED 0.37
Compound (SMILES): O=C(CBr)c1ccc(Cl)cc1
InChIKey: FLAYZKKEOIAALB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.49, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(CBr)c1ccc(Br)cc1
InChIKey: FKJSFKCZZIXQIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.94, ALogP 3.03, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HGZUVLTVMQYIIF-GPZFAZAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 803.31, ALogP -1.01, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccccc1CNCC1(c2ccccc2)CCNCC1
InChIKey: XDHFNHKPHMHUIP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 310.44, ALogP 3.11, HBA 3, HBD 2, PSA 33.29, QED 0.86
Compound (SMILES): CCN(CC)CC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: AYIMLGUKGKQMDT-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 291.83, ALogP 4.03, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3Cl)ns2)c(=O)c2ccccc12
InChIKey: LBVJNFKMQNWJIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.86, ALogP 3.24, HBA 7, HBD 1, PSA 97.97, QED 0.54
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(F)c(F)c3)nc2c1O
InChIKey: QMVWYWSCWDAVPG-ORCRQEGFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.29, ALogP 4.09, HBA 3, HBD 2, PSA 70.42, QED 0.76
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-BMLSPESSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor kappa in guinea pig cerebellum membranes
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1402.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-GZFUILBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor kappa in guinea pig cerebellum membranes
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-NYFSRWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor kappa in guinea pig cerebellum membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1442.78
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-RARCZQNLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): O=C(O)Cc1nn(C/C(S)=N/c2cccc(Cl)c2)c(=O)c2ccccc12
InChIKey: GGDBSXWPGBPYLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.85, ALogP 3.34, HBA 5, HBD 2, PSA 84.55, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc2)cc1
InChIKey: ICEDUXJQWPWGLP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.62, ALogP 6.91, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3F)no2)c(=O)c2ccccc12
InChIKey: UPSYQIRJJUXBLH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 380.33, ALogP 2.26, HBA 7, HBD 1, PSA 111.11, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12
InChIKey: ZAHPEMBCUDLTEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.33, ALogP 1.52, HBA 8, HBD 1, PSA 124, QED 0.57
Compound (SMILES): O=C1CCC(=C2C[C@H]3[C@@H](C2)[C@H]2C[C@@H]3[C@@H](O)C2)CC1
InChIKey: UNLZEDPWRQTNSP-YDMUCJKGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 246.35, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COC(=O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: XJAFKPQDGZWHCY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489.46, ALogP 5.45, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): Cc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1
InChIKey: QQOIKWGCKJQKAY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 528.56, ALogP 7.24, HBA 4, HBD 0, PSA 25.36, QED 0.3
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc12
InChIKey: FQELKXJYAGISES-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.35, ALogP 2.12, HBA 7, HBD 1, PSA 111.11, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CNC=O
InChIKey: COLJWDDMOPGFPN-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.73, ALogP 2.3, HBA 8, HBD 6, PSA 158.25, QED 0.16
Compound (SMILES): Cn1c(Cn2nc(CC(=O)O)c3ccccc3c2=O)nc2ccccc21
InChIKey: QTPLICCMBJUOAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.36, ALogP 1.96, HBA 6, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3ccccc3[nH]2)c(=O)c2ccccc12
InChIKey: VIXCZVJAQMPLJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.35, ALogP 2.55, HBA 4, HBD 2, PSA 87.98, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cc(Cl)ccc3o2)c(=O)c2ccccc12
InChIKey: RUKUNINLSWDPDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.78, ALogP 3.47, HBA 5, HBD 1, PSA 85.33, QED 0.6