lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for depolarizing response on the rat superior cervical ganglion (mediated by Muscarinic M1 receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst2) expressed in CHO cells.
Measurement: Kd = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y188L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): O=C(CC1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: ZFBLLHIHVGCQFY-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 716.9, ALogP 6.31, HBA 4, HBD 0, PSA 80.45, QED 0.23
Compound (SMILES): O=C(CC1CCN(C(=O)c2ccc[n+]([O-])c2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: LHVRPFUHPLSLAX-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 716.9, ALogP 6.31, HBA 4, HBD 0, PSA 80.45, QED 0.23
Compound (SMILES): Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2
InChIKey: HMHQWJDFNVJCHA-BTZKOOKSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.66, ALogP -3.35, HBA 13, HBD 9, PSA 278.15, QED 0.13
Compound (SMILES): O=C(CC1CCN(CC(=O)N2CCOCC2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: YCRWTAAJDYJPGL-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 722.95, ALogP 5.69, HBA 5, HBD 0, PSA 65.98, QED 0.4
Compound (SMILES): NC(=O)CN1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: QDYHAAJQNSIFDZ-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 652.86, ALogP 5.32, HBA 4, HBD 1, PSA 79.53, QED 0.47
Compound (SMILES): CCN(CC)C(=O)CN1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: LLCGVIGFFQPTGW-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 708.97, ALogP 6.7, HBA 4, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): N#CCC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: XERHITVNXGBWSR-MUUNZHRXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 662.85, ALogP 6.27, HBA 4, HBD 0, PSA 77.3, QED 0.39
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: LPXFKFJILUUIHP-ZXJUBJKJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.76, ALogP 2.16, HBA 8, HBD 4, PSA 96.69, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: PJMSBMNZIBDJOM-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 702.94, ALogP 5.64, HBA 4, HBD 0, PSA 73.82, QED 0.4
Compound (SMILES): CSCCC(NC(=O)C1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O
InChIKey: KRBTUDHWPUQLNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.58, ALogP 0.78, HBA 6, HBD 4, PSA 98.74, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCSSCCN(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIKey: TXXSJMWGQZWTQV-ZQWQDMLBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1049.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)CS)C(=O)O
InChIKey: JFSBDKASCAKCDV-MUGJNUQGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Human farnesyl transferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.71, ALogP 1, HBA 7, HBD 4, PSA 133.04, QED 0.32
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCSSCCN(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: VLTMHLGLKWKVPE-YKKXUYLKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1077.42
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIKey: JZSBUEWWLNHSPY-YDPTYEFTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 849.14, ALogP 2.1, HBA 12, HBD 6, PSA 197.48, QED 0.07
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C
InChIKey: FDWRMUBMGJGPGF-PMACEKPBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.72, ALogP 2.52, HBA 8, HBD 2, PSA 105.25, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS)C(=O)O
InChIKey: JSKMZRNSVVHODZ-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.58, ALogP 0.78, HBA 6, HBD 4, PSA 98.74, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C)C(=O)O
InChIKey: YWKGATWBJVCPTB-OALUTQOASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.69, ALogP 2.43, HBA 7, HBD 3, PSA 116.25, QED 0.4
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS
InChIKey: KFOHRXOVVBHHHQ-IRXDYDNUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.6, ALogP 0.87, HBA 7, HBD 3, PSA 87.74, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: IPWZNXBFUVGZPW-XWSJACJDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.69, ALogP 0.91, HBA 7, HBD 6, PSA 133.55, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of farnesyl transferase in NIH3T3 cell based assay under reducing (+DTT) conditions
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of farnesyl transferase in NIH3T3 cell based assay in non-reducing (-DTT) conditions
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Compounds were evaluated for the inhibitory activity against canine myocardial cytosolic calcium dependent phospholipase A2. 
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1cncc([C@@H]2CCCN2)c1
InChIKey: MYKUKUCHPMASKF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Dissociation constant for nicotinic acetylcholine receptor alpha 7 from human neuroblastoma SH-SY5Y cells; n=3
Measurement: Kd = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 148.21, ALogP 1.51, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CCC(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ZBRLGJYJSHQDOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 602.68, ALogP 3.68, HBA 10, HBD 0, PSA 122.3, QED 0.31
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 666.79, ALogP 7.22, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)c3ccccc3Cl)C2)cc(OC)c1OC
InChIKey: YYOKEEFYTIKJOO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 643.09, ALogP 4.22, HBA 10, HBD 0, PSA 122.3, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of His-tagged human PKCalpha expressed in Escherichia coli
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CCc1cc2c(O)ncnc2s1
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 180.23, ALogP 1.96, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Binding constant for full-length NEK7
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to TNF-alpha induced Selectin E expression in human endothelial cells (ELISA assay)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
InChIKey: YNXSDBVUOOEWIK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)O)cc23)cc1
InChIKey: XMFGQDABHQXFFK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.39, ALogP 4.45, HBA 4, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Brc1cccc2c3c([nH]c12)CNCC3
InChIKey: QDAJATJOFYZEDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: CPFQZWHHAOAIFM-YTTLQHOZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 826.06, ALogP 0.8, HBA 9, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: UXOCVYNVGBOVRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CNCC3
InChIKey: SCIRNASYBOGBOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCNC3
InChIKey: AOMJWOGZKNQVBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Cn1c2c(c3ccccc31)CCNCC2
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 200.28, ALogP 1.87, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): c1ccc2c3c([nH]c2c1)CNCC3
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 172.23, ALogP 1.81, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CSc1ccc(CC(C)N)cc1
InChIKey: OLEWMKVPSUCNLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding activity against cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand.
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): NCCc1c[nH]c2ccccc12
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C=NCC3
InChIKey: VTEZDUSEJVSZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: QYMDEOQLJUUNOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: DRNHQKOSAXWVCX-LSTOSFGNSA-M
Target: Peptidoglycan D,D-transpeptidase MrdA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AD65
Assay: Compound was tested for inhibition of Penicillin-binding protein 2 from Escherichia coli.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: MJRGSRRZKSJHOE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: JWDCLQHNIUCQJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 278.4, ALogP 3.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.14, ALogP -1.06, HBA 8, HBD 0, PSA 123.2, QED 0.45
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC(N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 179.22, ALogP 1.31, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12
InChIKey: QTTGUFALNOXXDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.41, ALogP 3.1, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length CA5A by stopped-flow CO2 hydration method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 2038 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(O)nc2cc(O)ccc12
InChIKey: MYEVEFULPUKTSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 175.19, ALogP 1.95, HBA 3, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-SNFLSGHGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): COc1ccc2c(c1)cc1n2CCNC1
InChIKey: OCHMVUBCWNSWJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A serotonin receptor
Measurement: Ki = 9930 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): c1ccc2oc(C3=NCCN3)cc2c1
InChIKey: YTJOHEUHUVBKSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 186.21, ALogP 1.78, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: FVNZFSAGJPHSHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.28, ALogP 4.12, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: MTYAYRDXCSXATC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated rat atria
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: XCAOBUOTWGIJFB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc2ccccc12
InChIKey: ZFIFHAKCBWOSRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 207.25, ALogP 1.49, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)F
InChIKey: NRQQDFFSJPVQFQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: VTRALRXIBUAIMP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C[C@@H](C)N)c1
InChIKey: LATVFYDIBMDBSY-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C
InChIKey: GTZWEKOQKQIWQD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.3, ALogP 4.19, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: IHJCXVZDYSXXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: NOOBQTYVTDBXTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.27, ALogP 0.65, HBA 5, HBD 2, PSA 93.28, QED 0.75
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human SP/Myc epitope-tagged muscarinic M1 receptor expressed in HEK293T cells assessed as RLuc8-fused Galphaq activation after 2 mins by BRET assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
InChIKey: ZIGMMUKDYCABPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.39, ALogP 2.47, HBA 6, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68